ChemSpider 2D Image | (4E)-1-(4,5-Dimethyl-1,3-thiazol-2-yl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)(hydroxy)methylene]-2,3-pyrrolidinedione | C22H16F2N2O3S

(4E)-1-(4,5-Dimethyl-1,3-thiazol-2-yl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)(hydroxy)methylene]-2,3-pyrrolidinedione

  • Molecular FormulaC22H16F2N2O3S
  • Average mass426.436 Da
  • Monoisotopic mass426.084961 Da
  • ChemSpider ID4741476

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-1-(4,5-Dimethyl-1,3-thiazol-2-yl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)(hydroxy)methylene]-2,3-pyrrolidinedione [ACD/IUPAC Name]
(4E)-1-(4,5-Diméthyl-1,3-thiazol-2-yl)-5-(4-fluorophényl)-4-[(4-fluorophényl)(hydroxy)méthylène]-2,3-pyrrolidinedione [French] [ACD/IUPAC Name]
(4E)-1-(4,5-Dimethyl-1,3-thiazol-2-yl)-5-(4-fluorphenyl)-4-[(4-fluorphenyl)(hydroxy)methylen]-2,3-pyrrolidindion [German] [ACD/IUPAC Name]
2,3-Pyrrolidinedione, 1-(4,5-dimethyl-2-thiazolyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)hydroxymethylene]-, (4E)- [ACD/Index Name]
(4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)(hydroxy)methylidene]pyrrolidine-2,3-dione
(4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 596.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 314.6±32.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 108.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 25.63
    ACD/KOC (pH 5.5): 179.56
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.10
    Polar Surface Area: 99 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 293.5±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-016  (Modified Grain method)
    Subcooled liquid VP: 1.41E-013 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):  0.1085
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1209 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 :   1.71E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.986E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -17.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5972
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3990  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0951
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0729
 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):  1.88E-011 Pa (1.41E-013 mm Hg)
  Log Koa (Koawin est  ): 22.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+005 
       Octanol/air (Koa) model:  3.67E+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 =  50.6380 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.535 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    :  2469
      Log Koc:  3.392 

 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 = 3.165 (BCF = 1461)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.07E+015  hours   (2.946E+014 days)
    Half-Life from Model Lake : 7.713E+016  hours   (3.214E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       2.75e-006       1.44         1000       
   Water     2.87            4.32e+003    1000       
   Soil      82.6            8.64e+003    1000       
   Sediment  14.6            3.89e+004    0          
     Persistence Time: 9.52e+003 hr

    Click to predict properties on the Chemicalize site


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