ChemSpider 2D Image | (5E)-5-[(2E)-3-(4-Methoxyphenyl)-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-4-one | C13H11NO2S2

(5E)-5-[(2E)-3-(4-Methoxyphenyl)-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-4-one

  • Molecular FormulaC13H11NO2S2
  • Average mass277.362 Da
  • Monoisotopic mass277.023132 Da
  • ChemSpider ID1143114

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-[(2E)-3-(4-Methoxyphenyl)-2-propen-1-yliden]-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5E)-5-[(2E)-3-(4-Methoxyphenyl)-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5E)-5-[(2E)-3-(4-Méthoxyphényl)-2-propén-1-ylidène]-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 5-[(2E)-3-(4-methoxyphenyl)-2-propen-1-ylidene]-2-thioxo-, (5E)- [ACD/Index Name]
(5E)-5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-ylidene]-2-thioxo-1,3-thiazolidin-4-one
15328-92-4 [RN]
4-THIAZOLIDINONE, 5-[3-(4-METHOXYPHENYL)-2-PROPENYLIDENE]-2-THIOXO-
5-(3-(4-Methoxyphenyl)allylidene)-2-thioxothiazolidin-4-one
5-[3-(4-methoxyphenyl)-2-propenylidene]-2-thioxo-1,3-thiazolidin-4-one
5-[3-(4-Methoxy-phenyl)-allylidene]-2-thioxo-thiazolidin-4-one

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

ZINC01210131 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 77.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.65
ACD/KOC (pH 5.5): 176.15
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.38
ACD/KOC (pH 7.4): 134.69
Polar Surface Area: 96 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 202.5±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-010  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  224.3
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3988.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.986E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -8.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9576
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2607
   Biowin6 (MITI Non-Linear Model):   0.0637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2356
 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):  3.31E-006 Pa (2.48E-008 mm Hg)
  Log Koa (Koawin est  ): 10.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  0.00604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.326 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.7467 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.355 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): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  486.8
      Log Koc:  2.687 

 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 = 0.985 (BCF = 9.664)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.332E+006  hours   (2.638E+005 days)
    Half-Life from Model Lake : 6.907E+007  hours   (2.878E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.0347          1.38         1000       
   Water     23.2            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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