ChemSpider 2D Image | N,N-Diallyl-2-{2-[1-(2,6-dimethylphenyl)-5-oxo-3-pyrrolidinyl]-1H-benzimidazol-1-yl}acetamide | C27H30N4O2

N,N-Diallyl-2-{2-[1-(2,6-dimethylphenyl)-5-oxo-3-pyrrolidinyl]-1H-benzimidazol-1-yl}acetamide

  • Molecular FormulaC27H30N4O2
  • Average mass442.553 Da
  • Monoisotopic mass442.236877 Da
  • ChemSpider ID21278891

More details:

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

1H-Benzimidazole-1-acetamide, 2-[1-(2,6-dimethylphenyl)-5-oxo-3-pyrrolidinyl]-N,N-di-2-propen-1-yl- [ACD/Index Name]
N,N-Diallyl-2-{2-[1-(2,6-dimethylphenyl)-5-oxo-3-pyrrolidinyl]-1H-benzimidazol-1-yl}acetamid [German] [ACD/IUPAC Name]
N,N-Diallyl-2-{2-[1-(2,6-dimethylphenyl)-5-oxo-3-pyrrolidinyl]-1H-benzimidazol-1-yl}acetamide [ACD/IUPAC Name]
N,N-Diallyl-2-{2-[1-(2,6-diméthylphényl)-5-oxo-3-pyrrolidinyl]-1H-benzimidazol-1-yl}acétamide [French] [ACD/IUPAC Name]
N,N-Diallyl-2-{2-[1-(2,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1H-benzimidazol-1-yl}acetamide
2-[2-[1-(2,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
2-{2-[1-(2,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1H-benzimidazol-1-yl}-N,N-di(prop-2-en-1-yl)acetamide
2-{2-[1-(2,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]benzimidazolyl}-N,N-diprop-2 -enylacetamide
2-{2-[1-(2,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]benzimidazolyl}-N,N-diprop-2-enylacetamide
942862-37-5 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 722.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.5±3.0 kJ/mol
    Flash Point: 390.7±32.9 °C
    Index of Refraction: 1.613
    Molar Refractivity: 132.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1307.21
    ACD/KOC (pH 5.5): 5799.55
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1403.45
    ACD/KOC (pH 7.4): 6226.54
    Polar Surface Area: 58 Å2
    Polarizability: 52.6±0.5 10-24cm3
    Surface Tension: 44.0±7.0 dyne/cm
    Molar Volume: 380.9±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-015  (Modified Grain method)
    Subcooled liquid VP: 1.02E-012 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):  0.1277
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.971E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -12.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1212
   Biowin2 (Non-Linear Model)     :   0.9789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8882  (months      )
   Biowin4 (Primary Survey Model) :   3.4145  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0043
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3958
 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):  1.36E-010 Pa (1.02E-012 mm Hg)
  Log Koa (Koawin est  ): 16.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+004 
       Octanol/air (Koa) model:  1.88E+004 
   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 = 189.8206 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   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    :  2.298E+005
      Log Koc:  5.361 

 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 = 3.009 (BCF = 1022)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.837E+010  hours   (2.432E+009 days)
    Half-Life from Model Lake : 6.368E+011  hours   (2.653E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0226          1.21         1000       
   Water     9.5             1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  19.5            1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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