ChemSpider 2D Image | 1-(3-Chlorophenyl)-4-[1-(3-methylbutyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone | C22H24ClN3O

1-(3-Chlorophenyl)-4-[1-(3-methylbutyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone

  • Molecular FormulaC22H24ClN3O
  • Average mass381.898 Da
  • Monoisotopic mass381.160797 Da
  • ChemSpider ID11994748

More details:

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

1-(3-Chlorophenyl)-4-[1-(3-methylbutyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone [ACD/IUPAC Name]
1-(3-Chlorophényl)-4-[1-(3-méthylbutyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-4-[1-(3-methylbutyl)-1H-benzimidazol-2-yl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-(3-chlorophenyl)-4-[1-(3-methylbutyl)-1H-benzimidazol-2-yl]- [ACD/Index Name]
1-(3-chlorophenyl)-4-(1-isopentyl-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
1-(3-chlorophenyl)-4-[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]pyrrolidin-2-one
1-(3-chlorophenyl)-4-[1-(3-methylbutyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
1-(3-Chloro-phenyl)-4-[1-(3-methyl-butyl)-1H-benzoimidazol-2-yl]-pyrrolidin-2-one
1-(3-chlorophenyl)-4-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-2-one
883633-95-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 630.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 335.3±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 109.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2341.13
ACD/KOC (pH 5.5): 7654.00
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4073.65
ACD/KOC (pH 7.4): 13318.24
Polar Surface Area: 38 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 303.7±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.18  (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: 4.39E-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):  0.1265
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.111E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -9.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6481
   Biowin2 (Non-Linear Model)     :   0.2384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0195  (months      )
   Biowin4 (Primary Survey Model) :   3.2683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1468
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4919
 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):  5.85E-008 Pa (4.39E-010 mm Hg)
  Log Koa (Koawin est  ): 14.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.3 
       Octanol/air (Koa) model:  54.6 
   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 = 108.9478 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.178 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    :  7.439E+004
      Log Koc:  4.872 

 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 = 3.353 (BCF = 2256)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.721E+007  hours   (2.384E+006 days)
    Half-Life from Model Lake : 6.241E+008  hours   (2.6E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0326          2.36         1000       
   Water     6.59            1.44e+003    1000       
   Soil      58.4            2.88e+003    1000       
   Sediment  35              1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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