ChemSpider 2D Image | 2-(1H-Benzimidazol-2-yl)-3-methyl-2-butenenitrile | C12H11N3

2-(1H-Benzimidazol-2-yl)-3-methyl-2-butenenitrile

  • Molecular FormulaC12H11N3
  • Average mass197.236 Da
  • Monoisotopic mass197.095291 Da
  • ChemSpider ID589742

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

1H-Benzimidazole-2-acetonitrile, α-(1-methylethylidene)- [ACD/Index Name]
2-(1H-Benzimidazol-2-yl)-3-methyl-2-butenenitrile [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)-3-méthyl-2-butènenitrile [French] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)-3-methyl-2-butennitril [German] [ACD/IUPAC Name]
1H-benzimidazole-2-acetonitrile, α-(1-methylethylidene)
1H-Benzimidazole-2-acetonitrile, α-(1-methylethylidene)- (9CI)
2-(1H-1,3-benzodiazol-2-yl)-3-methylbut-2-enenitrile
2-(1H-benzimidazol-2-yl)-3-methylbut-2-enenitrile
2-(1H-benzo[d]imidazol-2-yl)-3-methylbut-2-enenitrile
2-(1H-Benzoimidazol-2-yl)-3-methyl-but-2-enenitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_003200 [DBID]
ZINC00040610 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 393.6±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 132.1±13.6 °C
    Index of Refraction: 1.647
    Molar Refractivity: 60.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 34.25
    ACD/KOC (pH 5.5): 410.45
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.44
    ACD/KOC (pH 7.4): 508.58
    Polar Surface Area: 52 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 165.6±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) =  2.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  435.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  160.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.53E-008  (Modified Grain method)
        Subcooled liquid VP: 1.12E-006 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):  341.2
           log Kow used: 2.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1170.8 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Allylic/Vinyl Nitriles
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.03E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.446E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.17  (KowWin est)
      Log Kaw used:  -7.376  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.546
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9606
       Biowin2 (Non-Linear Model)     :   0.9922
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6809  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4980  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2307
       Biowin6 (MITI Non-Linear Model):   0.0820
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2952
     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):  0.000149 Pa (1.12E-006 mm Hg)
      Log Koa (Koawin est  ): 9.546
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0201 
           Octanol/air (Koa) model:  0.000863 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.42 
           Mackay model           :  0.616 
           Octanol/air (Koa) model:  0.0646 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  51.7176 E-12 cm3/molecule-sec
          Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.482 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     4.436250 E-17 cm3/molecule-sec
          Half-Life =     0.258 Days (at 7E11 mol/cm3)
          Half-Life =      6.200 Hrs
       Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  595.6
          Log Koc:  2.775 
    
     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 = 0.974 (BCF = 9.428)
           log Kow used: 2.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.983E+005  hours   (3.326E+004 days)
        Half-Life from Model Lake : 8.709E+006  hours   (3.629E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.44  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.34  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       0.0156          2.76         1000       
       Water     20.9            900          1000       
       Soil      78.9            1.8e+003     1000       
       Sediment  0.101           8.1e+003     0          
         Persistence Time: 1.4e+003 hr
    
    
    
    
                        

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