ChemSpider 2D Image | Methyl {(5E)-4-oxo-5-[(2E)-3-phenyl-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-3-yl}acetate | C15H13NO3S2

Methyl {(5E)-4-oxo-5-[(2E)-3-phenyl-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-3-yl}acetate

  • Molecular FormulaC15H13NO3S2
  • Average mass319.399 Da
  • Monoisotopic mass319.033691 Da
  • ChemSpider ID1272264

  • Double-bond stereo - Double-bond stereo

More details:

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

{(5E)-4-Oxo-5-[(2E)-3-phényl-2-propén-1-ylidène]-2-thioxo-1,3-thiazolidin-3-yl}acétate de méthyle [French] [ACD/IUPAC Name]
3-Thiazolidineacetic acid, 4-oxo-5-[(2E)-3-phenyl-2-propen-1-ylidene]-2-thioxo-, methyl ester, (5E)- [ACD/Index Name]
Methyl {(5E)-4-oxo-5-[(2E)-3-phenyl-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-3-yl}acetate [ACD/IUPAC Name]
Methyl {(5E)-4-oxo-5-[(2E)-3-phenylprop-2-en-1-ylidene]-2-thioxo-1,3-thiazolidin-3-yl}acetate
Methyl-{(5E)-4-oxo-5-[(2E)-3-phenyl-2-propen-1-yliden]-2-thioxo-1,3-thiazolidin-3-yl}acetat [German] [ACD/IUPAC Name]
307538-60-9 [RN]
methyl 2-((E)-4-oxo-5-((E)-3-phenylallylidene)-2-thioxothiazolidin-3-yl)acetate
methyl 2-[(5E)-4-oxo-5-[(2E)-3-phenylprop-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
METHYL 2-[(5E)-4-OXO-5-[(E)-3-PHENYLPROP-2-ENYLIDENE]-2-SULFANYLIDENE-1,3-THIAZOLIDIN-3-YL]ACETATE

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

BIM-0005505.P001 [DBID]
ZINC04860553 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 467.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.6±31.5 °C
    Index of Refraction: 1.676
    Molar Refractivity: 87.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.30
    ACD/KOC (pH 5.5): 300.31
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.30
    ACD/KOC (pH 7.4): 300.31
    Polar Surface Area: 104 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 67.2±5.0 dyne/cm
    Molar Volume: 231.3±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-010  (Modified Grain method)
    Subcooled liquid VP: 1.89E-008 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):  91.24
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3431.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.107E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -7.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1079
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6014  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8262  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3418
   Biowin6 (MITI Non-Linear Model):   0.0973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0931
 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):  2.52E-006 Pa (1.89E-008 mm Hg)
  Log Koa (Koawin est  ): 10.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19 
       Octanol/air (Koa) model:  0.00506 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4379 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.485 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  453.3
      Log Koc:  2.656 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.117 (BCF = 13.08)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.847E+006  hours   (1.603E+005 days)
    Half-Life from Model Lake : 4.197E+007  hours   (1.749E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.0471          1.45         1000       
   Water     22.1            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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