ChemSpider 2D Image | Methyl {2-[1-(2,6-dimethylphenyl)-5-oxo-3-pyrrolidinyl]-1H-benzimidazol-1-yl}acetate | C22H23N3O3

Methyl {2-[1-(2,6-dimethylphenyl)-5-oxo-3-pyrrolidinyl]-1H-benzimidazol-1-yl}acetate

  • Molecular FormulaC22H23N3O3
  • Average mass377.436 Da
  • Monoisotopic mass377.173950 Da
  • ChemSpider ID11088580

More details:

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

{2-[1-(2,6-Diméthylphényl)-5-oxo-3-pyrrolidinyl]-1H-benzimidazol-1-yl}acétate de méthyle [French] [ACD/IUPAC Name]
1H-Benzimidazole-1-acetic acid, 2-[1-(2,6-dimethylphenyl)-5-oxo-3-pyrrolidinyl]-, methyl ester [ACD/Index Name]
Methyl {2-[1-(2,6-dimethylphenyl)-5-oxo-3-pyrrolidinyl]-1H-benzimidazol-1-yl}acetate [ACD/IUPAC Name]
Methyl-{2-[1-(2,6-dimethylphenyl)-5-oxo-3-pyrrolidinyl]-1H-benzimidazol-1-yl}acetat [German] [ACD/IUPAC Name]
{2-[1-(2,6-Dimethyl-phenyl)-5-oxo-pyrrolidin-3-yl]-benzoimidazol-1-yl}-acetic acid methyl ester
915188-54-4 [RN]
methyl {2-[1-(2,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1H-benzimidazol-1-yl}acetate
methyl 2-(2-(1-(2,6-dimethylphenyl)-5-oxopyrrolidin-3-yl)-1H-benzo[d]imidazol-1-yl)acetate
methyl 2-[2-[1-(2,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
methyl 2-{2-[1-(2,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1H-1,3-benzodiazol-1-yl}acetate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 660.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 353.1±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 107.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 234.04
    ACD/KOC (pH 5.5): 1696.71
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 249.39
    ACD/KOC (pH 7.4): 1807.97
    Polar Surface Area: 64 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 297.3±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-013  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  5.654
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.481E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -11.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1162
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2265  (months      )
   Biowin4 (Primary Survey Model) :   3.5320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2796
   Biowin6 (MITI Non-Linear Model):   0.0833
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3465
 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):  2.47E-008 Pa (1.85E-010 mm Hg)
  Log Koa (Koawin est  ): 15.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  122 
       Octanol/air (Koa) model:  548 
   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 = 114.3684 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.122 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    :  6459
      Log Koc:  3.810 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.890 (BCF = 77.65)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.532E+010  hours   (1.888E+009 days)
    Half-Life from Model Lake : 4.944E+011  hours   (2.06E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.000984        2.24         1000       
   Water     9.57            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.579           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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