ChemSpider 2D Image | 1-Benzyl-2,4-pyrrolidinedione | C11H11NO2

1-Benzyl-2,4-pyrrolidinedione

  • Molecular FormulaC11H11NO2
  • Average mass189.210 Da
  • Monoisotopic mass189.078979 Da
  • ChemSpider ID8806858

More details:

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

1-Benzyl-2,4-pyrrolidindion [German] [ACD/IUPAC Name]
1-Benzyl-2,4-pyrrolidinedione [ACD/IUPAC Name]
1-Benzyl-2,4-pyrrolidinedione [French] [ACD/IUPAC Name]
2,4-Pyrrolidinedione, 1-(phenylmethyl)- [ACD/Index Name]
1-benzylpyrrolidine-2,4-dione
1-Benzyl-pyrrolidine-2,4-dione
30125-76-9 [RN]
AGN-PC-0N7V4U
AKOS018073180
MFCD21943663
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 407.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 202.6±21.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 51.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.13
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.87
    ACD/KOC (pH 5.5): 54.35
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.45
    ACD/KOC (pH 7.4): 42.07
    Polar Surface Area: 37 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 151.1±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) =  1.29
    Log Kow (Exper. database match) =  0.76
       Exper. Ref:  Lipinski,C et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-006  (Modified Grain method)
    Subcooled liquid VP: 9.38E-005 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):  1.113e+004
       log Kow used: 0.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.212E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (exp database)
  Log Kaw used:  -9.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0025
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7263  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7628  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4184
   Biowin6 (MITI Non-Linear Model):   0.4333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6300
 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):  0.0125 Pa (9.38E-005 mm Hg)
  Log Koa (Koawin est  ): 9.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00024 
       Octanol/air (Koa) model:  0.00178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00859 
       Mackay model           :  0.0188 
       Octanol/air (Koa) model:  0.125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8488 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.8
      Log Koc:  1.907 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (expkow database)

 Volatilization from Water:
    Henry LC:  1.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.151E+007  hours   (1.73E+006 days)
    Half-Life from Model Lake : 4.529E+008  hours   (1.887E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000261        9.93         1000       
   Water     42.9            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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