ChemSpider 2D Image | (5Z)-5-[(2E)-3-(2-Furyl)-2-propen-1-ylidene]-3-(4-hydroxyphenyl)-2-thioxo-1,3-thiazolidin-4-one | C16H11NO3S2

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

  • Molecular FormulaC16H11NO3S2
  • Average mass329.393 Da
  • Monoisotopic mass329.018036 Da
  • ChemSpider ID4859549

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-[(2E)-3-(2-Furyl)-2-propen-1-yliden]-3-(4-hydroxyphenyl)-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5Z)-5-[(2E)-3-(2-Furyl)-2-propen-1-ylidene]-3-(4-hydroxyphenyl)-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-5-[(2E)-3-(2-Furyl)-2-propén-1-ylidène]-3-(4-hydroxyphényl)-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
(5Z)-5-[(2E)-3-(2-Furyl)prop-2-en-1-ylidene]-3-(4-hydroxyphenyl)-2-thioxo-1,3-thiazolidin-4-one
4-Thiazolidinone, 5-[(2E)-3-(2-furanyl)-2-propen-1-ylidene]-3-(4-hydroxyphenyl)-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-5-[(E)-3-(2-furyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-2-thioxo-thiazolidin-4-one
(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
(Z)-5-((E)-3-(furan-2-yl)allylidene)-3-(4-hydroxyphenyl)-2-thioxothiazolidin-4-one
1815600-68-0 [RN]
5-((2E)-3-(2-furyl)prop-2-enylidene)-3-(4-hydroxyphenyl)-2-thioxo-1,3-thiazolidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04387521 [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: 530.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 274.8±32.9 °C
    Index of Refraction: 1.762
    Molar Refractivity: 89.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.85
    ACD/KOC (pH 5.5): 405.14
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.39
    ACD/KOC (pH 7.4): 399.10
    Polar Surface Area: 111 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 84.3±5.0 dyne/cm
    Molar Volume: 218.1±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-012  (Modified Grain method)
    Subcooled liquid VP: 2.13E-010 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):  181.2
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.894E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -10.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9167
   Biowin2 (Non-Linear Model)     :   0.8734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4734  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0008
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5396
 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):  2.84E-008 Pa (2.13E-010 mm Hg)
  Log Koa (Koawin est  ): 12.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  1.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.8504 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 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
   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    :  3951
      Log Koc:  3.597 

 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 = 1.317 (BCF = 20.77)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.645E+008  hours   (3.185E+007 days)
    Half-Life from Model Lake :  8.34E+009  hours   (3.475E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.0309          1.2          1000       
   Water     18.6            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.191           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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