ChemSpider 2D Image | 3-{[2-(2-Chlorophenyl)ethyl]amino}-1-phenyl-2,5-pyrrolidinedione | C18H17ClN2O2

3-{[2-(2-Chlorophenyl)ethyl]amino}-1-phenyl-2,5-pyrrolidinedione

  • Molecular FormulaC18H17ClN2O2
  • Average mass328.793 Da
  • Monoisotopic mass328.097870 Da
  • ChemSpider ID2387659

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

2,5-Pyrrolidinedione, 3-[[2-(2-chlorophenyl)ethyl]amino]-1-phenyl- [ACD/Index Name]
3-[2-(2-Chloro-phenyl)-ethylamino]-1-phenyl-pyrrolidine-2,5-dione
3-{[2-(2-Chlorophenyl)ethyl]amino}-1-phenyl-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-{[2-(2-Chlorophényl)éthyl]amino}-1-phényl-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-{[2-(2-Chlorphenyl)ethyl]amino}-1-phenyl-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
(3R)-3-[2-(2-chlorophenyl)ethylamino]-1-phenylpyrrolidine-2,5-dione
3-([2-(2-CHlorophenyl)ethyl]amino)-1-phenylpyrrolidine-2,5-dione
3-[2-(2-chlorophenyl)ethylamino]-1-phenylpyrrolidine-2,5-dione
3-{[2-(2-chlorophenyl)ethyl]amino}-1-phenylpyrrolidine-2,5-dione
494853-47-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-919/14229123 [DBID]
BAS 01861474 [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: 559.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.1±28.7 °C
    Index of Refraction: 1.639
    Molar Refractivity: 89.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 26.80
    ACD/KOC (pH 5.5): 344.95
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 33.01
    ACD/KOC (pH 7.4): 424.91
    Polar Surface Area: 49 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 58.1±5.0 dyne/cm
    Molar Volume: 249.3±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-011  (Modified Grain method)
    Subcooled liquid VP: 4.75E-009 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):  133.5
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -8.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7452
   Biowin2 (Non-Linear Model)     :   0.4527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2376  (months      )
   Biowin4 (Primary Survey Model) :   3.1877  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1267
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2059
 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):  6.33E-007 Pa (4.75E-009 mm Hg)
  Log Koa (Koawin est  ): 10.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74 
       Octanol/air (Koa) model:  0.0162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.564 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.4435 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8167
      Log Koc:  3.912 

 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 = 0.917 (BCF = 8.269)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.273E+007  hours   (9.472E+005 days)
    Half-Life from Model Lake :  2.48E+008  hours   (1.033E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.0403          2.06         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 1.47e+003 hr

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