ChemSpider 2D Image | 1-tert-Butyl-4-(1-ethyl-1H-benzoimidazol-2-yl)-pyrrolidin-2-one | C17H23N3O

1-tert-Butyl-4-(1-ethyl-1H-benzoimidazol-2-yl)-pyrrolidin-2-one

  • Molecular FormulaC17H23N3O
  • Average mass285.384 Da
  • Monoisotopic mass285.184113 Da
  • ChemSpider ID2262911

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

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

BAS 11787970 [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: 485.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.4±26.8 °C
Index of Refraction: 1.606
Molar Refractivity: 84.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 55.98
ACD/KOC (pH 5.5): 525.80
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.38
ACD/KOC (pH 7.4): 933.33
Polar Surface Area: 38 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 41.5±7.0 dyne/cm
Molar Volume: 246.2±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-007 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):  29.27
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.181E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6926
   Biowin2 (Non-Linear Model)     :   0.6228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2273  (months      )
   Biowin4 (Primary Survey Model) :   3.4194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1710
   Biowin6 (MITI Non-Linear Model):   0.0627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0614
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 12.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  0.773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5338 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7418
      Log Koc:  3.870 

 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 = 1.741 (BCF = 55.09)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.601E+007  hours   (3.584E+006 days)
    Half-Life from Model Lake : 9.383E+008  hours   (3.909E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.000606        2.3          1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.38            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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