ChemSpider 2D Image | N-(2,3-Dimethoxybenzyl)-1-isopropyl-1H-benzimidazol-5-amine | C19H23N3O2

N-(2,3-Dimethoxybenzyl)-1-isopropyl-1H-benzimidazol-5-amine

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID1532768

More details:

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

1H-Benzimidazol-5-amine, N-[(2,3-dimethoxyphenyl)methyl]-1-(1-methylethyl)- [ACD/Index Name]
N-(2,3-Dimethoxybenzyl)-1-isopropyl-1H-benzimidazol-5-amin [German] [ACD/IUPAC Name]
N-(2,3-Dimethoxybenzyl)-1-isopropyl-1H-benzimidazol-5-amine [ACD/IUPAC Name]
N-(2,3-Diméthoxybenzyl)-1-isopropyl-1H-benzimidazol-5-amine [French] [ACD/IUPAC Name]
(1-isopropylbenzimidazol-5-yl)-o-veratryl-amine
896071-45-7 [RN]
N-(2,3-dimethoxybenzyl)-1-(propan-2-yl)-1H-benzimidazol-5-amine
N-[(2,3-dimethoxyphenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine

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

MLS000116216 [DBID]
SMR000093195 [DBID]
ZINC02434141 [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: 484.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.9±31.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 94.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 13.33
    ACD/KOC (pH 5.5): 114.36
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 122.99
    ACD/KOC (pH 7.4): 1055.41
    Polar Surface Area: 48 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 38.8±7.0 dyne/cm
    Molar Volume: 282.6±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-010  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  11.44
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5001 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]:  2.642E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -9.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.278
      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)    :  -0.0704
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2452
 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):  7.87E-006 Pa (5.9E-008 mm Hg)
  Log Koa (Koawin est  ): 13.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  4.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.8410 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.752 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.718E+004
      Log Koc:  4.434 

 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 = 1.898 (BCF = 79.02)
       log Kow used: 3.37 (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:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.000312        0.992        1000       
   Water     9.52            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.591           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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