ChemSpider 2D Image | MFCD01072055 | C22H14F3NO2S2

MFCD01072055

  • Molecular FormulaC22H14F3NO2S2
  • Average mass445.477 Da
  • Monoisotopic mass445.041809 Da
  • ChemSpider ID1447914

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-3-Benzyl-2-thioxo-5-({5-[3-(trifluormethyl)phenyl]-2-furyl}methylen)-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5E)-3-Benzyl-2-thioxo-5-({5-[3-(trifluoromethyl)phenyl]-2-furyl}methylene)-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5E)-3-Benzyl-2-thioxo-5-({5-[3-(trifluorométhyl)phényl]-2-furyl}méthylène)-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 3-(phenylmethyl)-2-thioxo-5-[[5-[3-(trifluoromethyl)phenyl]-2-furanyl]methylene]-, (5E)- [ACD/Index Name]
MFCD01072055
(5E)-3-benzyl-2-sulfanylidene-5-({5-[3-(trifluoromethyl)phenyl]furan-2-yl}methylidene)-1,3-thiazolidin-4-one
(5E)-3-benzyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
(5E)-3-benzyl-2-thioxo-5-({5-[3-(trifluoromethyl)phenyl]furan-2-yl}methylidene)-1,3-thiazolidin-4-one
3-benzyl-2-thioxo-5-({5-[3-(trifluoromethyl)phenyl](2-furyl)}methylene)-1,3-thiazolidin-4-one
3-BENZYL-2-THIOXO-5(5(3-TRIFLUOROMETHYL-PH)FURAN-2-YLMETHYLENE)THIAZOLIDIN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS337507 [DBID]
AIDS-337507 [DBID]
BAS 00663793 [DBID]
ZINC04509029 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 555.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 289.8±32.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 113.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.08
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3316.13
    ACD/KOC (pH 5.5): 11525.58
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3316.13
    ACD/KOC (pH 7.4): 11525.58
    Polar Surface Area: 91 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 64.1±5.0 dyne/cm
    Molar Volume: 301.1±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-013  (Modified Grain method)
    Subcooled liquid VP: 9.42E-011 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):  0.04243
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.771E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -8.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3533
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6696  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3935
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6442
 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):  1.26E-008 Pa (9.42E-011 mm Hg)
  Log Koa (Koawin est  ): 13.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  239 
       Octanol/air (Koa) model:  5.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.4498 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.195 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.57E+006
      Log Koc:  6.196 

 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 = 3.424 (BCF = 2656)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.085E+006  hours   (2.119E+005 days)
    Half-Life from Model Lake : 5.548E+007  hours   (2.312E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.0126          2.02         1000       
   Water     3.13            4.32e+003    1000       
   Soil      64.2            8.64e+003    1000       
   Sediment  32.7            3.89e+004    0          
     Persistence Time: 6.92e+003 hr

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