ChemSpider 2D Image | 4-(1-Benzyl-1H-benzoimidazol-2-yl)-1-tert-butyl-pyrrolidin-2-one | C22H25N3O

4-(1-Benzyl-1H-benzoimidazol-2-yl)-1-tert-butyl-pyrrolidin-2-one

  • Molecular FormulaC22H25N3O
  • Average mass347.453 Da
  • Monoisotopic mass347.199768 Da
  • ChemSpider ID4071571

More details:

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

2-Pyrrolidinone, 1-(1,1-dimethylethyl)-4-[1-(phenylmethyl)-1H-benzimidazol-2-yl]- [ACD/Index Name]
4-(1-Benzyl-1H-benzimidazol-2-yl)-1-(2-methyl-2-propanyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-(1-Benzyl-1H-benzimidazol-2-yl)-1-(2-methyl-2-propanyl)-2-pyrrolidinone [ACD/IUPAC Name]
4-(1-Benzyl-1H-benzimidazol-2-yl)-1-(2-méthyl-2-propanyl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
4-(1-Benzyl-1H-benzoimidazol-2-yl)-1-tert-butyl-pyrrolidin-2-one
1-(tert-butyl)-4-[1-benzylbenzimidazol-2-yl]pyrrolidin-2-one
4-(1-benzyl-1H-1,3-benzodiazol-2-yl)-1-tert-butylpyrrolidin-2-one
4-(1-benzyl-1H-benzimidazol-2-yl)-1-tert-butylpyrrolidin-2-one
4-(1-benzyl-1H-benzo[d]imidazol-2-yl)-1-(tert-butyl)pyrrolidin-2-one
4-(1-benzylbenzimidazol-2-yl)-1-tert-butylpyrrolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11787993 [DBID]
MLS000559566 [DBID]
SMR000149682 [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: 574.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.3±30.1 °C
    Index of Refraction: 1.624
    Molar Refractivity: 105.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 384.38
    ACD/KOC (pH 5.5): 2307.32
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 483.29
    ACD/KOC (pH 7.4): 2901.04
    Polar Surface Area: 38 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 298.9±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-012  (Modified Grain method)
    Subcooled liquid VP: 1.75E-009 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):  1.151
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.841E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -10.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7911
   Biowin2 (Non-Linear Model)     :   0.8052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1122  (months      )
   Biowin4 (Primary Survey Model) :   3.3348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0781
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2742
 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):  2.33E-007 Pa (1.75E-009 mm Hg)
  Log Koa (Koawin est  ): 14.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.2116 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.618E+005
      Log Koc:  5.209 

 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 = 2.678 (BCF = 476.3)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.561E+009  hours   (6.505E+007 days)
    Half-Life from Model Lake : 1.703E+010  hours   (7.097E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.00236         2.21         1000       
   Water     8.08            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.17            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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