ChemSpider 2D Image | (4E)-5-(3,4-Dichlorophenyl)-4-[(4-ethoxyphenyl)(hydroxy)methylene]-1-(2-methoxyethyl)-2,3-pyrrolidinedione | C22H21Cl2NO5

(4E)-5-(3,4-Dichlorophenyl)-4-[(4-ethoxyphenyl)(hydroxy)methylene]-1-(2-methoxyethyl)-2,3-pyrrolidinedione

  • Molecular FormulaC22H21Cl2NO5
  • Average mass450.312 Da
  • Monoisotopic mass449.079681 Da
  • ChemSpider ID4757340

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-5-(3,4-Dichlorophenyl)-4-[(4-ethoxyphenyl)(hydroxy)methylene]-1-(2-methoxyethyl)-2,3-pyrrolidinedione [ACD/IUPAC Name]
(4E)-5-(3,4-Dichlorophényl)-4-[(4-éthoxyphényl)(hydroxy)méthylène]-1-(2-méthoxyéthyl)-2,3-pyrrolidinedione [French] [ACD/IUPAC Name]
(4E)-5-(3,4-Dichlorphenyl)-4-[(4-ethoxyphenyl)(hydroxy)methylen]-1-(2-methoxyethyl)-2,3-pyrrolidindion [German] [ACD/IUPAC Name]
2,3-Pyrrolidinedione, 5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)hydroxymethylene]-1-(2-methoxyethyl)-, (4E)- [ACD/Index Name]
(4E)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
(4E)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 607.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 321.4±34.3 °C
    Index of Refraction: 1.609
    Molar Refractivity: 114.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 59.55
    ACD/KOC (pH 5.5): 328.48
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 1.03
    ACD/KOC (pH 7.4): 5.67
    Polar Surface Area: 76 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 330.5±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-016  (Modified Grain method)
    Subcooled liquid VP: 8.88E-014 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):  2.596
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36246 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.090E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -17.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3217
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8298  (months      )
   Biowin4 (Primary Survey Model) :   3.2696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0661
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1989
 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):  1.18E-011 Pa (8.88E-014 mm Hg)
  Log Koa (Koawin est  ): 21.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+005 
       Octanol/air (Koa) model:  2.46E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.3115 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.196 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.1
      Log Koc:  2.196 

 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 = 1.786 (BCF = 61.04)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.001E+016  hours   (1.25E+015 days)
    Half-Life from Model Lake : 3.274E+017  hours   (1.364E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       3.69e-006       1.09         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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