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Search term: MF = 'C_{23}H_{16}Cl_{2}N_{2}O_{4}S'
ChemSpider 2D Image | (4E)-5-(3,4-Dichlorophenyl)-4-[hydroxy(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylene]-1-(1,3-thiazol-2-yl)-2,3-pyrrolidinedione | C23H16Cl2N2O4S

(4E)-5-(3,4-Dichlorophenyl)-4-[hydroxy(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylene]-1-(1,3-thiazol-2-yl)-2,3-pyrrolidinedione

  • Molecular FormulaC23H16Cl2N2O4S
  • Average mass487.355 Da
  • Monoisotopic mass486.020782 Da
  • ChemSpider ID4858101

  • 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-[hydroxy(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylene]-1-(1,3-thiazol-2-yl)-2,3-pyrrolidinedione [ACD/IUPAC Name]
(4E)-5-(3,4-Dichlorophényl)-4-[hydroxy(2-méthyl-2,3-dihydro-1-benzofuran-5-yl)méthylène]-1-(1,3-thiazol-2-yl)-2,3-pyrrolidinedione [French] [ACD/IUPAC Name]
(4E)-5-(3,4-Dichlorophenyl)-4-[hydroxy(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
(4E)-5-(3,4-Dichlorphenyl)-4-[hydroxy(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylen]-1-(1,3-thiazol-2-yl)-2,3-pyrrolidindion [German] [ACD/IUPAC Name]
2,3-Pyrrolidinedione, 5-(3,4-dichlorophenyl)-4-[(2,3-dihydro-2-methyl-5-benzofuranyl)hydroxymethylene]-1-(2-thiazolyl)-, (4E)- [ACD/Index Name]
(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
892627-64-4 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 670.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.5±3.0 kJ/mol
    Flash Point: 359.1±34.3 °C
    Index of Refraction: 1.698
    Molar Refractivity: 122.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1708.43
    ACD/KOC (pH 5.5): 7114.04
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 550.36
    ACD/KOC (pH 7.4): 2291.73
    Polar Surface Area: 108 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 69.6±3.0 dyne/cm
    Molar Volume: 316.5±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-018  (Modified Grain method)
    Subcooled liquid VP: 1.07E-015 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):  0.03441
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.218E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -17.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1722
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8061  (months      )
   Biowin4 (Primary Survey Model) :   3.1391  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3537
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4856
 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):  1.43E-013 Pa (1.07E-015 mm Hg)
  Log Koa (Koawin est  ): 22.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+007 
       Octanol/air (Koa) model:  7.85E+009 
   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 = 230.6396 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.127500 E-17 cm3/molecule-sec
      Half-Life =     0.103 Days (at 7E11 mol/cm3)
      Half-Life =      2.472 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    :  302.9
      Log Koc:  2.481 

 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 = 3.266 (BCF = 1847)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+016  hours   (4.987E+014 days)
    Half-Life from Model Lake : 1.306E+017  hours   (5.44E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.000677        0.768        1000       
   Water     5.65            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  23.8            1.3e+004     0          
     Persistence Time: 3.61e+003 hr

    Click to predict properties on the Chemicalize site


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