ChemSpider 2D Image | 1-[(2,4-Dichlorobenzoyl)oxy]-2,5-pyrrolidinedione | C11H7Cl2NO4

1-[(2,4-Dichlorobenzoyl)oxy]-2,5-pyrrolidinedione

  • Molecular FormulaC11H7Cl2NO4
  • Average mass288.084 Da
  • Monoisotopic mass286.975220 Da
  • ChemSpider ID592838

More details:

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

1-[(2,4-Dichlorbenzoyl)oxy]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-[(2,4-Dichlorobenzoyl)oxy]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-[(2,4-Dichlorobenzoyl)oxy]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-[(2,4-Dichlorobenzoyl)oxy]pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-[(2,4-dichlorobenzoyl)oxy]- [ACD/Index Name]
1-{[(2,4-dichlorophenyl)carbonyl]oxy}pyrrolidine-2,5-dione
117116-00-4 [RN]
2,4-Dichloro-benzoic acid 2,5-dioxo-pyrrolidin-1-yl ester
2,5-dioxoazolidinyl 2,4-dichlorobenzoate
2,5-dioxopyrrolidin-1-yl 2,4-dichlorobenzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 424.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.3±31.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 63.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 4.93
    ACD/KOC (pH 5.5): 109.10
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.93
    ACD/KOC (pH 7.4): 109.10
    Polar Surface Area: 64 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 65.5±5.0 dyne/cm
    Molar Volume: 179.6±5.0 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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-009  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  4353
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3164.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.849E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -7.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2456
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1493  (months      )
   Biowin4 (Primary Survey Model) :   3.1014  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0685
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4948
 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):  3.53E-005 Pa (2.65E-007 mm Hg)
  Log Koa (Koawin est  ): 8.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  6.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.754 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.00542 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3765 E-12 cm3/molecule-sec
      Half-Life =     0.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  205.7
      Log Koc:  2.313 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.355E+004  L/mol-sec
  Kb Half-Life at pH 8:      51.144  seconds
  Kb Half-Life at pH 7:       8.524  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.768E+006  hours   (1.153E+005 days)
    Half-Life from Model Lake :  3.02E+007  hours   (1.258E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0204          13.2         1000       
   Water     46.9            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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