ChemSpider 2D Image | N-(3-Pyridinylmethyl)-1H-benzimidazol-2-amine | C13H12N4

N-(3-Pyridinylmethyl)-1H-benzimidazol-2-amine

  • Molecular FormulaC13H12N4
  • Average mass224.261 Da
  • Monoisotopic mass224.106201 Da
  • ChemSpider ID21268309

More details:






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

1H-Benzimidazol-2-amine, N-(3-pyridinylmethyl)- [ACD/Index Name]
N-(3-Pyridinylmethyl)-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
N-(3-Pyridinylmethyl)-1H-benzimidazol-2-amine [ACD/IUPAC Name]
N-(3-Pyridinylméthyl)-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
76061-15-9 [RN]
benzimidazol-2-yl(3-pyridylmethyl)amine
MFCD09259153
N-(pyridin-3-ylmethyl)-1H-1,3-benzodiazol-2-amine
N-(pyridin-3-ylmethyl)-1H-benzimidazol-2-amine
N-[(pyridin-3-yl)methyl]-1H-1,3-benzodiazol-2-amine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 473.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.2±29.3 °C
    Index of Refraction: 1.752
    Molar Refractivity: 68.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 1.73
    ACD/KOC (pH 5.5): 23.69
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 22.86
    ACD/KOC (pH 7.4): 312.93
    Polar Surface Area: 54 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 71.6±3.0 dyne/cm
    Molar Volume: 168.5±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) =  1.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  456.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  188.65  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.54E-009  (Modified Grain method)
        Subcooled liquid VP: 3.38E-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):  2.572e+004
           log Kow used: 1.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  29489 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.01E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.504E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.64  (KowWin est)
      Log Kaw used:  -11.910  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.550
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2525
       Biowin2 (Non-Linear Model)     :   0.0236
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3544  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3971  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1362
       Biowin6 (MITI Non-Linear Model):   0.0082
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4286
     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):  4.51E-005 Pa (3.38E-007 mm Hg)
      Log Koa (Koawin est  ): 13.550
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0666 
           Octanol/air (Koa) model:  8.71 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.706 
           Mackay model           :  0.842 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 209.6056 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.612 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.021E+004
          Log Koc:  4.009 
    
     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 = 0.566 (BCF = 3.679)
           log Kow used: 1.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.913E+010  hours   (1.214E+009 days)
        Half-Life from Model Lake : 3.178E+011  hours   (1.324E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.02  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.93  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       1.42e-006       1.22         1000       
       Water     30.1            900          1000       
       Soil      69.8            1.8e+003     1000       
       Sediment  0.0831          8.1e+003     0          
         Persistence Time: 1.25e+003 hr
    
    
    
    
                        

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