ChemSpider 2D Image | Benzimidazole | C7H6N2

Benzimidazole

  • Molecular FormulaC7H6N2
  • Average mass118.136 Da
  • Monoisotopic mass118.053101 Da
  • ChemSpider ID5593

More details:



Featured data source



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

1,3-benzodiazole
1H-Benzimidazol [German] [ACD/IUPAC Name]
1H-Benzimidazole [ACD/Index Name] [ACD/IUPAC Name]
1H-Benzimidazole [French] [ACD/Index Name] [ACD/IUPAC Name]
1H-benzo[d]imidazole
200-081-4 [EINECS]
51-17-2 [RN]
5-23-06-00196 [Beilstein]
5-23-06-00196 (Beilstein Handbook Reference) [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DD5425000 [DBID]
E24GX49LD8 [DBID]
12250_FLUKA [DBID]
194123_ALDRICH [DBID]
AC-907/34118023 [DBID]
AI3-03737 [DBID]
AIDS008403 [DBID]
AIDS-008403 [DBID]
BRN 0109682 [DBID]
C02009 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystals OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidising agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 500 mg kg-1, ORL-MUS LD50 2910 mg kg-1, IPR-MUS LD50 445 mg kg-1, IVN-MUS LD50 280 mg kg-1, IPR-RAT LD50 385 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12763
      Harmful and irritating. Possible irreversible damage risk Alfa Aesar A12763
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      The 1<element>H</element>-tautomer of benzimidazole. ChEBI CHEBI:41275
      The 1H-tautomer of benzimidazole. ChEBI CHEBI:41275
  • Gas Chromatography
    • Retention Index (Kovats):

      1212 (estimated with error: 83) NIST Spectra mainlib_118955, replib_228382, replib_288577
    • Retention Index (Normal Alkane):

      1430.5 (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: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 51172; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      2039 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 320 C; End time: 45 min; Start time: 5 min; CAS no: 51172; Active phase: FFAP; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Nebesny, E.; Budryn, G.; Kula, J.; Majda, T., The effect of roasting method on headspace composition of robusta coffee bean aroma, Eur. Food Res. Technol., 225, 2007, 9-19.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 360.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 208.4±5.7 °C
Index of Refraction: 1.697
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.06
ACD/KOC (pH 5.5): 76.36
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.57
ACD/KOC (pH 7.4): 161.31
Polar Surface Area: 29 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 95.1±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) =  1.23
    Log Kow (Exper. database match) =  1.32
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    MP  (exp database):  170.5 deg C
    BP  (exp database):  >360 deg C
    Subcooled liquid VP: 0.00033 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7604
       log Kow used: 1.32 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2010 mg/L (20 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL. (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4124.6 mg/L
    Wat Sol (Exper. database match) =  2010.00
       Exper. Ref:  PEARLMAN,RS ET AL. (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.106E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (exp database)
  Log Kaw used:  -4.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4018
   Biowin6 (MITI Non-Linear Model):   0.4294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  0.044 Pa (0.00033 mm Hg)
  Log Koa (Koawin est  ): 6.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E-005 
       Octanol/air (Koa) model:  3.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00246 
       Mackay model           :  0.00542 
       Octanol/air (Koa) model:  2.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0000 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108
      Log Koc:  2.033 

 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 = 0.316 (BCF = 2.072)
       log Kow used: 1.32 (expkow database)

 Volatilization from Water:
    Henry LC:  3.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1735  hours   (72.3 days)
    Half-Life from Model Lake : 1.902E+004  hours   (792.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.795           7.13         1000       
   Water     39.8            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 386 hr




                    

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