ChemSpider 2D Image | 1-Methyl-1H-benzimidazol-5-amine | C8H9N3

1-Methyl-1H-benzimidazol-5-amine

  • Molecular FormulaC8H9N3
  • Average mass147.177 Da
  • Monoisotopic mass147.079651 Da
  • ChemSpider ID279162

More details:






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

10394-38-4 [RN]
1H-Benzimidazol-5-amine, 1-methyl- [ACD/Index Name]
1-Methyl-1H-benzimidazol-5-amin [German] [ACD/IUPAC Name]
1-Methyl-1H-benzimidazol-5-amine [ACD/IUPAC Name]
1-Méthyl-1H-benzimidazol-5-amine [French] [ACD/IUPAC Name]
1-methyl-1H-benzo[d]imidazol-5-amine
(1-Methyl-1H-benzimidazol-5-yl)amine
[10394-38-4] [RN]
1H-Benzimidazol-5-amine, 1-methyl- (9CI)
1-METHYL-1 H -BENZOIMIDAZOL-5-YLAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06911370 [DBID]
CCRIS 4693 [DBID]
MFCD03872209 [DBID]
NSC240760 [DBID]
ZINC00577553 [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: 348.6±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 164.6±25.7 °C
    Index of Refraction: 1.667
    Molar Refractivity: 43.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.16
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 23.92
    ACD/LogD (pH 7.4): 0.81
    ACD/BCF (pH 7.4): 2.43
    ACD/KOC (pH 7.4): 65.36
    Polar Surface Area: 44 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 115.6±7.0 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) =  0.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  348.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  115.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.85E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000144 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):  1.425e+004
           log Kow used: 0.86 (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:
           Aromatic Amines
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.76E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.514E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.86  (KowWin est)
      Log Kaw used:  -6.948  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.808
          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):  0.0192 Pa (0.000144 mm Hg)
      Log Koa (Koawin est  ): 7.808
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000156 
           Octanol/air (Koa) model:  1.58E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00561 
           Mackay model           :  0.0123 
           Octanol/air (Koa) model:  0.00126 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.641 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00898 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  289.1
          Log Koc:  2.461 
    
     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: 0.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.574E+005  hours   (1.072E+004 days)
        Half-Life from Model Lake : 2.808E+006  hours   (1.17E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       0.0268          1.28         1000       
       Water     44.1            900          1000       
       Soil      55.8            1.8e+003     1000       
       Sediment  0.0907          8.1e+003     0          
         Persistence Time: 875 hr
    
    
    
    
                        

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