ChemSpider 2D Image | 1-(3-Chloro-2-methylphenyl)-4-(1-isobutyl-1H-benzimidazol-2-yl)-2-pyrrolidinone | C22H24ClN3O

1-(3-Chloro-2-methylphenyl)-4-(1-isobutyl-1H-benzimidazol-2-yl)-2-pyrrolidinone

  • Molecular FormulaC22H24ClN3O
  • Average mass381.898 Da
  • Monoisotopic mass381.160797 Da
  • ChemSpider ID12255620

More details:

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

1-(3-Chlor-2-methylphenyl)-4-(1-isobutyl-1H-benzimidazol-2-yl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(3-Chloro-2-methylphenyl)-4-(1-isobutyl-1H-benzimidazol-2-yl)-2-pyrrolidinone [ACD/IUPAC Name]
1-(3-Chloro-2-méthylphényl)-4-(1-isobutyl-1H-benzimidazol-2-yl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-(3-Chloro-2-methylphenyl)-4-(1-isobutyl-1H-benzimidazol-2-yl)pyrrolidin-2-one
2-Pyrrolidinone, 1-(3-chloro-2-methylphenyl)-4-[1-(2-methylpropyl)-1H-benzimidazol-2-yl]- [ACD/Index Name]
1-(3-chloro-2-methylphenyl)-4-(1-isobutyl-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
1-(3-Chloro-2-methyl-phenyl)-4-(1-isobutyl-1H-benzoimidazol-2-yl)-pyrrolidin-2-one
1-(3-chloro-2-methylphenyl)-4-[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]pyrrolidin-2-one
1-(3-chloro-2-methylphenyl)-4-[1-(2-methylpropyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
1-(3-chloro-2-methylphenyl)-4-[1-(2-methylpropyl)benzimidazol-2-yl]pyrrolidin-2-one
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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: 643.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.7±31.5 °C
    Index of Refraction: 1.644
    Molar Refractivity: 109.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 5.04
    ACD/BCF (pH 5.5): 3542.63
    ACD/KOC (pH 5.5): 10438.66
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 5878.65
    ACD/KOC (pH 7.4): 17321.94
    Polar Surface Area: 38 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 302.8±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-012  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  0.1133
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.939E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -9.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7028
   Biowin2 (Non-Linear Model)     :   0.3579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9447  (months      )
   Biowin4 (Primary Survey Model) :   3.1998  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1630
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7942
 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):  5.87E-008 Pa (4.4E-010 mm Hg)
  Log Koa (Koawin est  ): 14.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.1 
       Octanol/air (Koa) model:  75.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.6435 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.171 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    :  6.808E+004
      Log Koc:  4.833 

 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 = 3.397 (BCF = 2492)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.893E+007  hours   (2.872E+006 days)
    Half-Life from Model Lake : 7.519E+008  hours   (3.133E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.0306          2.34         1000       
   Water     6.17            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  37.1            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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