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ChemSpider 2D Image | 8-Hydroxyquinoline | C9H7NO

8-Hydroxyquinoline

  • Molecular FormulaC9H7NO
  • Average mass145.158 Da
  • Monoisotopic mass145.052765 Da
  • ChemSpider ID1847

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(8-hydroxy)quinoline
148-24-3 [RN]
205-711-1 [EINECS]
8-Chinolinol [German] [ACD/IUPAC Name]
8-Hydroxyquinoline [Wiki]
8-Oxychinolin
8-Quinoléinol [French] [ACD/IUPAC Name]
8-Quinolinol [ACD/Index Name] [ACD/IUPAC Name]
CHINOSOL [German]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5UTX5635HP [DBID]
MFCD00006807 [DBID]
VC4200000 [DBID]
22019_RIEDEL [DBID]
252565_SIAL [DBID]
32502_RIEDEL [DBID]
36524_RIEDEL [DBID]
55070_FLUKA [DBID]
AI3-00483 [DBID]
AIDS020543 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Crystal Novochemy [NC-09184]
      white crystalline powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents,many metal ions. Readily forms chelates. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1200 mg kg-1, ORL-MUS LD50 20000 mg kg-1, IPR-MUS LD50 43 mg kg-1, SCU-MUS LD50 84 mg kg-1, UNR-MAM LD50 1000 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-09184]
      20/21/36/37/39 Novochemy [NC-09184]
      22-68 Alfa Aesar 41272, A14720
      36/37-60 Alfa Aesar 41272, A14720
      GHS07 Biosynth W-108106
      GHS07; GHS09 Novochemy [NC-09184]
      H302 Biosynth W-108106
      H302 Wikidata Q270162
      H332; H403 Novochemy [NC-09184]
      H341 Wikidata Q270162
      H341-H302 Alfa Aesar 41272, A14720
      Harmful/Irritant/Mutagenic/Light Sensitive/Air Sensitive/Store under Argon SynQuest 4H01-1-N1, 68608
      P281-P264-P301+P312-P308+P313-P405-P501a Alfa Aesar 41272, A14720
      P332+P313; P305+P351+P338 Novochemy [NC-09184]
      Safety glasses and gloves. Adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar 41272, A14720
      Warning Biosynth W-108106
      Warning Novochemy [NC-09184]
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar 41272, A14720
      Xn Novochemy [NC-09184]
    • Target Organs:

      Antibiotic TargetMol T0404
    • Chemical Class:

      A monohydroxyquinoline that is quinoline substituted by a hydroxy group at position 8. Its fungicidal properties are used for the control of grey mould on vines and tomatoes. ChEBI CHEBI:48981
    • Therapeutical Effect:

      antiinfectant Microsource [01500456]
    • Compound Source:

      synthetic Microsource [01500456]
    • Bio Activity:

      8-Hydroxyquinoline is a monoprotic bidentate chelating agent, exhibits antiseptic, disinfectant, and pesticide properties, functioning as a transcription inhibitor. MedChem Express http://www.medchemexpress.com/Pilocarpine-nitrate.html, HY-B1005
      Microbiology & Virology TargetMol T0404
      Others MedChem Express HY-B1005
      Others TargetMol T0404
  • Gas Chromatography
    • Retention Index (Kovats):

      1446 (estimated with error: 89) NIST Spectra mainlib_290917, replib_250197, replib_228538
    • Retention Index (Lee):

      232.24 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 148243; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1312 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 148243; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      1326.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 250 C; CAS no: 148243; Active phase: OV-101; Data type: Linear RI; Authors: Ferchichi, L.; Messadi, D., Simulations de la retention et de l'effecacite de colonne en chromatographie en phase gazeuse a temperature programmee: theorie et application, Analusis, 22, 1994, 392-399.) NIST Spectra nist ri
      1348.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 250 C; CAS no: 148243; Active phase: OV-101; Data type: Linear RI; Authors: Ferchichi, L.; Messadi, D., Simulations de la retention et de l'effecacite de colonne en chromatographie en phase gazeuse a temperature programmee: theorie et application, Analusis, 22, 1994, 392-399.) NIST Spectra nist ri
      1358 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 148243; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 267.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 143.1±20.4 °C
Index of Refraction: 1.691
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 20.31
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 22.45
Polar Surface Area: 33 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 115.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.66
    Log Kow (Exper. database match) =  2.02
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  1.85
       Exper. Ref:  Austin,RP et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-005  (Modified Grain method)
    MP  (exp database):  226 dec deg C
    BP  (exp database):  267 deg C
    VP  (exp database):  1.66E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.161 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7965
       log Kow used: 1.85 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  556 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  417 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  675.45 mg/L
    Wat Sol (Exper. database match) =  556.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  417.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-011  atm-m3/mole
   Group Method:   1.90E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.194E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (exp database)
  Log Kaw used:  -8.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7942
   Biowin2 (Non-Linear Model)     :   0.8648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9348  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3938
   Biowin6 (MITI Non-Linear Model):   0.3880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3442
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  21.5 Pa (0.161 mm Hg)
  Log Koa (Koawin est  ): 10.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-007 
       Octanol/air (Koa) model:  0.00594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-006 
       Mackay model           :  1.12E-005 
       Octanol/air (Koa) model:  0.322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.4105 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3038
      Log Koc:  3.483 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.725 (BCF = 5.303)
       log Kow used: 1.85 (expkow database)

 Volatilization from Water:
    Henry LC:  1.9E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.713E+006  hours   (1.547E+005 days)
    Half-Life from Model Lake :  4.05E+007  hours   (1.688E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00368         1.29         1000       
   Water     24.8            360          1000       
   Soil      75.1            720          1000       
   Sediment  0.0754          3.24e+003    0          
     Persistence Time: 681 hr




                    

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