ChemSpider 2D Image | N-(3,4-Dimethoxybenzyl)-1-propyl-1H-benzimidazol-2-amine | C19H23N3O2

N-(3,4-Dimethoxybenzyl)-1-propyl-1H-benzimidazol-2-amine

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID798664

More details:

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

1H-Benzimidazol-2-amine, N-[(3,4-dimethoxyphenyl)methyl]-1-propyl- [ACD/Index Name]
N-(3,4-Dimethoxybenzyl)-1-propyl-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxybenzyl)-1-propyl-1H-benzimidazol-2-amine [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzyl)-1-propyl-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
N-[(3,4-dimethoxyphenyl)methyl]-1-propyl-1,3-benzodiazol-2-amine
N-[(3,4-dimethoxyphenyl)methyl]-1-propyl-1H-1,3-benzodiazol-2-amine
(3,4-Dimethoxy-benzyl)-(1-propyl-1H-benzoimidazol-2-yl)-amine
371943-38-3 [RN]
N-[(3,4-dimethoxyphenyl)methyl]-1-propylbenzimidazol-2-amine

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

BAS 07457329 [DBID]
ZINC00499692 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 498.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.4±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 94.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 37.03
    ACD/KOC (pH 5.5): 214.44
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 465.23
    ACD/KOC (pH 7.4): 2694.30
    Polar Surface Area: 48 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 40.0±7.0 dyne/cm
    Molar Volume: 283.5±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-010  (Modified Grain method)
    Subcooled liquid VP: 3.93E-008 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):  3.293
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.591E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -9.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6227
   Biowin2 (Non-Linear Model)     :   0.7266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2289  (months      )
   Biowin4 (Primary Survey Model) :   3.4241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0787
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0522
 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):  5.24E-006 Pa (3.93E-008 mm Hg)
  Log Koa (Koawin est  ): 13.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  20.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.0314 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.730 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.177E+004
      Log Koc:  4.502 

 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 = 2.385 (BCF = 242.8)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.497E+008  hours   (1.457E+007 days)
    Half-Life from Model Lake : 3.815E+009  hours   (1.59E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000445        0.991        1000       
   Water     8.56            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.63            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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