ChemSpider 2D Image | N-Benzyl-6-methyl-1H-benzimidazol-2-amine | C15H15N3

N-Benzyl-6-methyl-1H-benzimidazol-2-amine

  • Molecular FormulaC15H15N3
  • Average mass237.300 Da
  • Monoisotopic mass237.126602 Da
  • ChemSpider ID579373

More details:






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

1H-Benzimidazol-2-amine, 6-methyl-N-(phenylmethyl)- [ACD/Index Name]
774560-30-4 [RN]
N-benzyl-6-methyl-1H-1,3-benzodiazol-2-amine
N-Benzyl-6-methyl-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
N-Benzyl-6-methyl-1H-benzimidazol-2-amine [ACD/IUPAC Name]
N-Benzyl-6-méthyl-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
(5-methylbenzimidazol-2-yl)benzylamine
1H-benzimidazol-2-amine, 6-methyl-N-(phenylmethyl)
AC1LDEQQ
AGN-PC-0JUMQX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11215732 [DBID]
ChemDiv3_014908 [DBID]
MLS000081058 [DBID]
SMR000047154 [DBID]
ZINC02430082 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 451.2±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.7±29.6 °C
    Index of Refraction: 1.719
    Molar Refractivity: 75.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 14.35
    ACD/KOC (pH 5.5): 79.69
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 390.57
    ACD/KOC (pH 7.4): 2168.68
    Polar Surface Area: 41 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 191.5±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) =  3.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  462.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  184.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.17E-009  (Modified Grain method)
        Subcooled liquid VP: 2.37E-007 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):  36.1
           log Kow used: 3.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  50.985 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.53E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.472E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.38  (KowWin est)
      Log Kaw used:  -8.985  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.365
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5836
       Biowin2 (Non-Linear Model)     :   0.5270
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4870  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3333  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1000
       Biowin6 (MITI Non-Linear Model):   0.0120
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3661
     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):  3.16E-005 Pa (2.37E-007 mm Hg)
      Log Koa (Koawin est  ): 12.365
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0949 
           Octanol/air (Koa) model:  0.569 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.774 
           Mackay model           :  0.884 
           Octanol/air (Koa) model:  0.978 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 213.6673 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.601 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.829 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.654E+004
          Log Koc:  4.218 
    
     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 = 1.902 (BCF = 79.85)
           log Kow used: 3.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.565E+007  hours   (1.485E+006 days)
        Half-Life from Model Lake : 3.889E+008  hours   (1.62E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              10.58  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:    10.41  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       0.00104         1.2          1000       
       Water     11.9            900          1000       
       Soil      87.4            1.8e+003     1000       
       Sediment  0.652           8.1e+003     0          
         Persistence Time: 1.8e+003 hr
    
    
    
    
                        

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