ChemSpider 2D Image | N-(1H-Benzimidazol-2-ylmethyl)-3,4-dimethoxybenzamide | C17H17N3O3

N-(1H-Benzimidazol-2-ylmethyl)-3,4-dimethoxybenzamide

  • Molecular FormulaC17H17N3O3
  • Average mass311.335 Da
  • Monoisotopic mass311.126984 Da
  • ChemSpider ID656746

More details:

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

Benzamide, N-(1H-benzimidazol-2-ylmethyl)-3,4-dimethoxy- [ACD/Index Name]
N-(1H-Benzimidazol-2-ylmethyl)-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-(1H-Benzimidazol-2-ylmethyl)-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-(1H-Benzimidazol-2-ylméthyl)-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
727661-71-4 [RN]
N-(1H-benzimidazol-2-ylmethyl)-3,4-dimethoxy-benzamide
N-(1H-Benzoimidazol-2-ylmethyl)-3,4-dimethoxy-benzamide
N-(benzimidazol-2-ylmethyl)(3,4-dimethoxyphenyl)carboxamide

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

A3715/0157378 [DBID]
MLS000101367 [DBID]
SMR000016063 [DBID]
ZINC00200678 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 563.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.4±30.1 °C
Index of Refraction: 1.641
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 7.90
ACD/KOC (pH 5.5): 138.41
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.13
ACD/KOC (pH 7.4): 194.95
Polar Surface Area: 76 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 244.1±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-013  (Modified Grain method)
    Subcooled liquid VP: 1.86E-010 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):  306.8
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.385E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -14.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0733
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7582  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3056
   Biowin6 (MITI Non-Linear Model):   0.1019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2103
 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):  2.48E-008 Pa (1.86E-010 mm Hg)
  Log Koa (Koawin est  ): 16.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  121 
       Octanol/air (Koa) model:  4.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.3998 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1016
      Log Koc:  3.007 

 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 = 0.685 (BCF = 4.839)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+013  hours   (4.604E+011 days)
    Half-Life from Model Lake : 1.205E+014  hours   (5.022E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       7.86e-006       2.19         1000       
   Water     26.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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