ChemSpider 2D Image | 2-(Methylamino)-1H-benzimidazole | C8H9N3

2-(Methylamino)-1H-benzimidazole

  • Molecular FormulaC8H9N3
  • Average mass147.177 Da
  • Monoisotopic mass147.079651 Da
  • ChemSpider ID589224

More details:

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

17228-38-5 [RN]
1H-Benzimidazol-2-amine, N-methyl- [ACD/Index Name]
2-(Methylamino)-1H-benzimidazole
N-Methyl-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
N-Methyl-1H-benzimidazol-2-amine [ACD/IUPAC Name]
N-Méthyl-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
[17228-38-5] [RN]
1H-Benzimidazol-2-amine, N-methyl- (9CI)
1H-Benzimidazol-2-amine,N-methyl-
1H-Benzimidazol-2-amine,N-methyl-(9CI)
More...

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

CCRIS 4693 [DBID]
Enamine_000669 [DBID]
ZINC00039693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 313.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 143.5±23.2 °C
Index of Refraction: 1.741
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.37
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 4.54
ACD/KOC (pH 7.4): 81.24
Polar Surface Area: 41 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 114.6±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-006  (Modified Grain method)
    Subcooled liquid VP: 5.21E-005 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):  4741
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.083E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -7.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4437
   Biowin2 (Non-Linear Model)     :   0.2713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1499
   Biowin6 (MITI Non-Linear Model):   0.0795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0970
 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):  0.00695 Pa (5.21E-005 mm Hg)
  Log Koa (Koawin est  ): 9.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000432 
       Octanol/air (Koa) model:  0.000556 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0154 
       Mackay model           :  0.0334 
       Octanol/air (Koa) model:  0.0426 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2648 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  253.9
      Log Koc:  2.405 

 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 = 0.397 (BCF = 2.494)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.501E+006  hours   (1.042E+005 days)
    Half-Life from Model Lake : 2.728E+007  hours   (1.137E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00327         1.28         1000       
   Water     34.7            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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