ChemSpider 2D Image | 4-(1H-Benzoimidazol-2-yl)-1-tert-butyl-pyrrolidin-2-one | C15H19N3O

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

  • Molecular FormulaC15H19N3O
  • Average mass257.331 Da
  • Monoisotopic mass257.152802 Da
  • ChemSpider ID2259811

More details:

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

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

BAS 11787968 [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: 509.1±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 261.7±28.2 °C
Index of Refraction: 1.626
Molar Refractivity: 75.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 16.10
ACD/KOC (pH 5.5): 211.40
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.51
ACD/KOC (pH 7.4): 400.64
Polar Surface Area: 49 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 212.4±3.0 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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-010  (Modified Grain method)
    Subcooled liquid VP: 4.76E-008 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):  325.5
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  549.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.659E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -10.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7059
   Biowin2 (Non-Linear Model)     :   0.7109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2893  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2046
   Biowin6 (MITI Non-Linear Model):   0.0875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0079
 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):  6.35E-006 Pa (4.76E-008 mm Hg)
  Log Koa (Koawin est  ): 12.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.473 
       Octanol/air (Koa) model:  2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.4325 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2275
      Log Koc:  3.357 

 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 = 0.941 (BCF = 8.739)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.313E+009  hours   (9.639E+007 days)
    Half-Life from Model Lake : 2.524E+010  hours   (1.052E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       9.88e-005       2.32         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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