ChemSpider 2D Image | 2-(4-Ethylphenyl)-3-(4-fluorophenyl)-1,3-thiazolidin-4-one | C17H16FNOS

2-(4-Ethylphenyl)-3-(4-fluorophenyl)-1,3-thiazolidin-4-one

  • Molecular FormulaC17H16FNOS
  • Average mass301.378 Da
  • Monoisotopic mass301.093658 Da
  • ChemSpider ID13134911

More details:

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

2-(4-Ethylphenyl)-3-(4-fluorophenyl)-1,3-thiazolidin-4-one [ACD/IUPAC Name]
2-(4-Éthylphényl)-3-(4-fluorophényl)-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
2-(4-Ethylphenyl)-3-(4-fluorphenyl)-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
4-Thiazolidinone, 2-(4-ethylphenyl)-3-(4-fluorophenyl)- [ACD/Index Name]
942357-81-5 [RN]
QVTUCTPSEXSQJF-UHFFFAOYSA-N

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 536.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.3±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 84.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1091.54
    ACD/KOC (pH 5.5): 5202.69
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1091.54
    ACD/KOC (pH 7.4): 5202.70
    Polar Surface Area: 46 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 241.1±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-008  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  5.277
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.382E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -5.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0589
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9972  (months      )
   Biowin4 (Primary Survey Model) :   3.5633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0200
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7835
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (Koawin est  ): 9.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.00177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  0.124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0260 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.123E+004
      Log Koc:  4.327 

 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 = 2.328 (BCF = 213)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.517E+004  hours   (1465 days)
    Half-Life from Model Lake : 3.838E+005  hours   (1.599E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.0752          4.58         1000       
   Water     11.6            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  2.93            1.3e+004     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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