ChemSpider 2D Image | N-[(1-Methyl-1H-benzimidazol-2-yl)methyl]-1-propyl-1H-benzimidazol-2-amine | C19H21N5

N-[(1-Methyl-1H-benzimidazol-2-yl)methyl]-1-propyl-1H-benzimidazol-2-amine

  • Molecular FormulaC19H21N5
  • Average mass319.404 Da
  • Monoisotopic mass319.179688 Da
  • ChemSpider ID624047

More details:

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

1H-Benzimidazole-2-methanamine, 1-methyl-N-(1-propyl-1H-benzimidazol-2-yl)- [ACD/Index Name]
N-[(1-Methyl-1H-benzimidazol-2-yl)methyl]-1-propyl-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
N-[(1-Methyl-1H-benzimidazol-2-yl)methyl]-1-propyl-1H-benzimidazol-2-amine [ACD/IUPAC Name]
N-[(1-Méthyl-1H-benzimidazol-2-yl)méthyl]-1-propyl-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
(1-Methyl-1H-benzoimidazol-2-ylmethyl)-(1-propyl-1H-benzoimidazol-2-yl)-amine
371930-89-1 [RN]
N-[(1-methylbenzimidazol-2-yl)methyl]-1-propylbenzimidazol-2-amine

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

BAS 03020352 [DBID]
EU-0075817 [DBID]
ZINC00111506 [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: 548.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 285.8±30.7 °C
    Index of Refraction: 1.671
    Molar Refractivity: 96.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 19.31
    ACD/KOC (pH 5.5): 131.73
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 270.05
    ACD/KOC (pH 7.4): 1841.84
    Polar Surface Area: 48 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 258.3±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-011  (Modified Grain method)
    Subcooled liquid VP: 6.31E-009 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):  0.2091
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.286E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3617
   Biowin2 (Non-Linear Model)     :   0.0313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2861
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3197
 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):  8.41E-007 Pa (6.31E-009 mm Hg)
  Log Koa (Koawin est  ): 14.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57 
       Octanol/air (Koa) model:  67.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.2871 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.765E+004
      Log Koc:  4.830 

 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 = 2.496 (BCF = 313.4)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.371E+008  hours   (3.488E+007 days)
    Half-Life from Model Lake : 9.132E+009  hours   (3.805E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.0018          1.21         1000       
   Water     10.9            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.66            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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