ChemSpider 2D Image | N-(3-CHLOROPHENYL)-SUCCINIMIDE | C10H8ClNO2

N-(3-CHLOROPHENYL)-SUCCINIMIDE

  • Molecular FormulaC10H8ClNO2
  • Average mass209.629 Da
  • Monoisotopic mass209.024353 Da
  • ChemSpider ID76579

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

1-(3-Chlorophenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(3-Chlorophényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(3-chlorophenyl)pyrrolidine-2,5-dione
1-(3-Chlorphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
15386-99-9 [RN]
2,5-Pyrrolidinedione, 1-(3-chlorophenyl)- [ACD/Index Name]
MFCD00022593 [MDL number]
N-(3-CHLOROPHENYL)-SUCCINIMIDE
1-(3-chlorophenyl)azolidine-2,5-dione
1-(3-chlorophenyl)dihydro-1H-pyrrole-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-768/32249055 [DBID]
ZINC00031536 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 450.4±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.2±24.0 °C
    Index of Refraction: 1.610
    Molar Refractivity: 51.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 0.91
    ACD/BCF (pH 5.5): 2.91
    ACD/KOC (pH 5.5): 74.77
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 2.91
    ACD/KOC (pH 7.4): 74.77
    Polar Surface Area: 37 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 148.9±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) =  0.80
    Log Kow (Exper. database match) =  0.98
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-007  (Modified Grain method)
    Subcooled liquid VP: 6.54E-006 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):  5681
       log Kow used: 0.98 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  613.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.092E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (exp database)
  Log Kaw used:  -5.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4653
   Biowin2 (Non-Linear Model)     :   0.1209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1670
   Biowin6 (MITI Non-Linear Model):   0.0578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1879
 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):  0.000872 Pa (6.54E-006 mm Hg)
  Log Koa (Koawin est  ): 6.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00344 
       Octanol/air (Koa) model:  5.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  4.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2314 E-12 cm3/molecule-sec
      Half-Life =     0.874 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.494 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.81
      Log Koc:  1.777 

 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: 0.98 (expkow database)

 Volatilization from Water:
    Henry LC:  9.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8768  hours   (365.3 days)
    Half-Life from Model Lake : 9.577E+004  hours   (3990 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.677           21           1000       
   Water     45              900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 771 hr

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