ChemSpider 2D Image | Ethyl [2-(3,4-dimethoxybenzyl)-1H-benzimidazol-1-yl]acetate | C20H22N2O4

Ethyl [2-(3,4-dimethoxybenzyl)-1H-benzimidazol-1-yl]acetate

  • Molecular FormulaC20H22N2O4
  • Average mass354.400 Da
  • Monoisotopic mass354.157959 Da
  • ChemSpider ID923326

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

[2-(3,4-Diméthoxybenzyl)-1H-benzimidazol-1-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
[2-(3,4-Dimethoxy-benzyl)-benzoimidazol-1-yl]-acetic acid ethyl ester
1H-Benzimidazole-1-acetic acid, 2-[(3,4-dimethoxyphenyl)methyl]-, ethyl ester [ACD/Index Name]
Ethyl [2-(3,4-dimethoxybenzyl)-1H-benzimidazol-1-yl]acetate [ACD/IUPAC Name]
Ethyl-[2-(3,4-dimethoxybenzyl)-1H-benzimidazol-1-yl]acetat [German] [ACD/IUPAC Name]
325823-18-5 [RN]
AC1LLDLO
AGN-PC-0K09UJ
ethyl 2-(2-(3,4-dimethoxybenzyl)-1H-benzo[d]imidazol-1-yl)acetate
ethyl 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/12124266 [DBID]
BAS 06104037 [DBID]
ZINC00798274 [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: 536.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.1±30.1 °C
    Index of Refraction: 1.574
    Molar Refractivity: 98.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 297.99
    ACD/KOC (pH 5.5): 2009.64
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 321.56
    ACD/KOC (pH 7.4): 2168.59
    Polar Surface Area: 63 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 41.2±7.0 dyne/cm
    Molar Volume: 298.6±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-010  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  3.926
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.627E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -9.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0715
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4939
   Biowin6 (MITI Non-Linear Model):   0.2728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3874
 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):  2.05E-006 Pa (1.54E-008 mm Hg)
  Log Koa (Koawin est  ): 13.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46 
       Octanol/air (Koa) model:  3.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.2200 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6202
      Log Koc:  3.793 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.160 (BCF = 144.4)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.43E+008  hours   (5.957E+006 days)
    Half-Life from Model Lake :  1.56E+009  hours   (6.498E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.00443         1.83         1000       
   Water     11.7            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.39            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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