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Search term: WMQUKDQWMMOHSA (Found by InChIKey (skeleton match))

ChemSpider 2D Image | OB5426000 | C7H7NO

OB5426000

  • Molecular FormulaC7H7NO
  • Average mass121.137 Da
  • Monoisotopic mass121.052765 Da
  • ChemSpider ID13644

More details:






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

1-(4-Pyridinyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Pyridinyl)ethanone [ACD/IUPAC Name]
1-(4-Pyridinyl)éthanone [French] [ACD/IUPAC Name]
1-(Pyridin-4-yl)ethanon
1-(pyridin-4-yl)ethanone
1122-54-9 [RN]
214-350-9 [EINECS]
4-Acetylpyridine
Ethanone, 1- (4-pyridinyl)-
Ethanone, 1-(4-pyridinyl)- [ACD/Index Name]
More...

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

G47437IOW7 [DBID]
01450_FLUKA [DBID]
30593_FLUKA [DBID]
A21401_ALDRICH [DBID]
AI3-26822 [DBID]
BRN 0107629 [DBID]
CCRIS 4693 [DBID]
CCRIS 5954 [DBID]
NSC 111 [DBID]
NSC111 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow liquid Novochemy [NC-30654]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30654]
      23-26-37-60 Alfa Aesar A12015
      26-37 Alfa Aesar A12015
      36/37/38 Alfa Aesar A12015
      36/37/38 Novochemy [NC-30654]
      GHS02; GHS07; GHS09 Novochemy [NC-30654]
      H315-H319-H335 Alfa Aesar A12015
      H332; H403 Novochemy [NC-30654]
      Harmful/Irritant/Store under Argon SynQuest 4H17-1-Y2
      IRRITANT Matrix Scientific 075991
      Irritant SynQuest 4H17-1-Y2, 65164
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12015
      P332+P313; P305+P351+P338 Novochemy [NC-30654]
      R36/37/38 SynQuest 4H17-1-Y2, 65164
      R52/53 Novochemy [NC-30654]
      S3/7,S23,S24/25,S26,S36/37/39,S45 SynQuest 4H17-1-Y2, 65164
      Warning Alfa Aesar A12015
      Warning Novochemy [NC-30654]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12015
  • Gas Chromatography
    • Retention Index (Kovats):

      1023 (estimated with error: 89) NIST Spectra mainlib_231430, replib_291419
      1112 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 1122549; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Terenina, M.B.; Zhuravieva, I.L.; Golovnya, R.V., Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(1), 1997, 86-89, In original 91-94.) NIST Spectra nist ri
      1800 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 1122549; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Terenina, M.B.; Zhuravieva, I.L.; Golovnya, R.V., Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(1), 1997, 86-89, In original 91-94.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1801 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; Start time: 8 min; CAS no: 1122549; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Ishikawa, M.; Ito, O.; Ishizaki, S.; Kurobayashi, Y.; Fujita, A., Solid-phase aroma concentrate extraction (SPACE ): a new headspace technique for more sensitive analysis of volatiles, Flavour Fragr. J., 19, 2004, 183-187.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 212.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 87.0±27.3 °C
Index of Refraction: 1.514
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.50
ACD/KOC (pH 5.5): 46.35
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 46.88
Polar Surface Area: 30 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 114.2±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) =  0.49
    Log Kow (Exper. database match) =  0.48
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.197  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  16 deg C
    BP  (exp database):  212 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.868e+004
       log Kow used: 0.48 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   1.23E-008  atm-m3/mole
   Exper Database: 6.28E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.118E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (exp database)
  Log Kaw used:  -5.590  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5421
   Biowin2 (Non-Linear Model)     :   0.3095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4693
   Biowin6 (MITI Non-Linear Model):   0.4755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6240
 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):  24.3 Pa (0.182 mm Hg)
  Log Koa (Koawin est  ): 6.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  2.88E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-006 
       Mackay model           :  9.89E-006 
       Octanol/air (Koa) model:  2.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4393 E-12 cm3/molecule-sec
      Half-Life =    24.349 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.2
      Log Koc:  1.665 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.48 (expkow database)

 Volatilization from Water:
    Henry LC:  6.28E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.026E+004  hours   (427.6 days)
    Half-Life from Model Lake :  1.12E+005  hours   (4669 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.786           584          1000       
   Water     45.6            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0901          8.1e+003     0          
     Persistence Time: 908 hr




                    

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