ChemSpider 2D Image | 4-(1H-Benzimidazol-2-yl)-1-(2,4-dimethylphenyl)-2-pyrrolidinone | C19H19N3O

4-(1H-Benzimidazol-2-yl)-1-(2,4-dimethylphenyl)-2-pyrrolidinone

  • Molecular FormulaC19H19N3O
  • Average mass305.374 Da
  • Monoisotopic mass305.152802 Da
  • ChemSpider ID3940828

More details:

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

2-Pyrrolidinone, 4-(1H-benzimidazol-2-yl)-1-(2,4-dimethylphenyl)- [ACD/Index Name]
4-(1H-Benzimidazol-2-yl)-1-(2,4-dimethylphenyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-(1H-Benzimidazol-2-yl)-1-(2,4-dimethylphenyl)-2-pyrrolidinone [ACD/IUPAC Name]
4-(1H-Benzimidazol-2-yl)-1-(2,4-diméthylphényl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
4-(1H-benzimidazol-2-yl)-1-(2,4-dimethylphenyl)pyrrolidin-2-one
4-(1H-benzo[d]imidazol-2-yl)-1-(2,4-dimethylphenyl)pyrrolidin-2-one
4-benzimidazol-2-yl-1-(2,4-dimethylphenyl)pyrrolidin-2-one
500017-00-5 [RN]
MFCD03272802

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

IFLab1_003066 [DBID]
MLS000102591 [DBID]
SMR000017205 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 662.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.5±3.0 kJ/mol
    Flash Point: 354.7±31.5 °C
    Index of Refraction: 1.673
    Molar Refractivity: 91.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 119.46
    ACD/KOC (pH 5.5): 839.38
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 273.97
    ACD/KOC (pH 7.4): 1925.09
    Polar Surface Area: 49 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 242.9±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-012  (Modified Grain method)
    Subcooled liquid VP: 6.71E-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):  18.2
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.623E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -10.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9763
   Biowin2 (Non-Linear Model)     :   0.9567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2456  (months      )
   Biowin4 (Primary Survey Model) :   3.4070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1004
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4647
 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):  8.95E-008 Pa (6.71E-010 mm Hg)
  Log Koa (Koawin est  ): 13.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.5 
       Octanol/air (Koa) model:  23.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.8613 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7172
      Log Koc:  3.856 

 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 = 1.822 (BCF = 66.44)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.067E+009  hours   (8.612E+007 days)
    Half-Life from Model Lake : 2.255E+010  hours   (9.395E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.00477         2.25         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.499           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

    Click to predict properties on the Chemicalize site


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