ChemSpider 2D Image | 2-Methylbenzimidazole | C8H8N2


  • Molecular FormulaC8H8N2
  • Average mass132.163 Da
  • Monoisotopic mass132.068741 Da
  • ChemSpider ID11489

More details:

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

1H-Benzimidazole, 2-methyl- [ACD/Index Name]
2-Methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Methyl-1H-benzimidazole [ACD/IUPAC Name]
2-Méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 2-methyl- (9CI)

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

65840_FLUKA [DBID]
AE-641/30396016 [DBID]
AI3-51528 [DBID]
BRN 0112264 [DBID]
MFCD00005598 [DBID]
NSC 6500 [DBID]
NSC6500 [DBID]
ZINC00164607 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 339.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 184.5±5.7 °C
Index of Refraction: 1.667
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 17.60
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 11.81
ACD/KOC (pH 7.4): 195.61
Polar Surface Area: 29 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 111.4±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) =  1.78
    Log Kow (Exper. database match) =  1.43
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-006  (Modified Grain method)
    MP  (exp database):  176-177 deg C
    Subcooled liquid VP: 0.000171 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):  5417
       log Kow used: 1.43 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1450 mg/L (25 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1376.4 mg/L
    Wat Sol (Exper. database match) =  1450.00
       Exper. Ref:  PEARLMAN,RS ET AL (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (exp database)
  Log Kaw used:  -4.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7393
   Biowin2 (Non-Linear Model)     :   0.8467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8323  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3933
   Biowin6 (MITI Non-Linear Model):   0.3771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  0.0228 Pa (0.000171 mm Hg)
  Log Koa (Koawin est  ): 6.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  3.99E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00473 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  3.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1175 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 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 = 0.401 (BCF = 2.518)
       log Kow used: 1.43 (expkow database)

 Volatilization from Water:
    Henry LC:  4.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1663  hours   (69.3 days)
    Half-Life from Model Lake : 1.824E+004  hours   (760 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.341           2.73         1000       
   Water     39.2            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 381 hr


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