ChemSpider 2D Image | N-(3,4-Dimethoxybenzyl)-1-methyl-1H-benzimidazol-5-amine | C17H19N3O2

N-(3,4-Dimethoxybenzyl)-1-methyl-1H-benzimidazol-5-amine

  • Molecular FormulaC17H19N3O2
  • Average mass297.352 Da
  • Monoisotopic mass297.147736 Da
  • ChemSpider ID735923

More details:

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

1H-Benzimidazol-5-amine, N-[(3,4-dimethoxyphenyl)methyl]-1-methyl- [ACD/Index Name]
364341-43-5 [RN]
N-(3,4-Dimethoxybenzyl)-1-methyl-1H-benzimidazol-5-amin [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxybenzyl)-1-methyl-1H-benzimidazol-5-amine [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzyl)-1-méthyl-1H-benzimidazol-5-amine [French] [ACD/IUPAC Name]
N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-1,3-benzodiazol-5-amine
N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-1H-1,3-benzodiazol-5-amine
(3,4-Dimethoxy-benzyl)-(1-methyl-1H-benzoimidazol-5-yl)-amine
N-(3,4-dimethoxybenzyl)-1-methyl-1H-benzo[d]imidazol-5-amine
N-[(3,4-dimethoxyphenyl)methyl]-1-methylbenzimidazol-5-amine

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

BAS 02255503 [DBID]
EU-0090161 [DBID]
MFCD02220065 [DBID]
ZINC00372891 [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: 487.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.4±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 85.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 6.90
    ACD/KOC (pH 5.5): 80.07
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 44.40
    ACD/KOC (pH 7.4): 514.92
    Polar Surface Area: 48 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 40.9±7.0 dyne/cm
    Molar Volume: 251.3±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-009  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  99.86
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.659E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -10.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6361
   Biowin2 (Non-Linear Model)     :   0.7983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0633
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0002
 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):  2.01E-005 Pa (1.51E-007 mm Hg)
  Log Koa (Koawin est  ): 12.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  1.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.843 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.7025 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.000 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8732
      Log Koc:  3.941 

 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 = 1.198 (BCF = 15.78)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.904E+008  hours   (2.46E+007 days)
    Half-Life from Model Lake : 6.441E+009  hours   (2.684E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.000125        1            1000       
   Water     16.4            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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