ChemSpider 2D Image | (5Z)-5-(3-Cyclohexen-1-ylmethylene)-3-(tetrahydro-2-furanylmethyl)-2-thioxo-1,3-thiazolidin-4-one | C15H19NO2S2

(5Z)-5-(3-Cyclohexen-1-ylmethylene)-3-(tetrahydro-2-furanylmethyl)-2-thioxo-1,3-thiazolidin-4-one

  • Molecular FormulaC15H19NO2S2
  • Average mass309.447 Da
  • Monoisotopic mass309.085724 Da
  • ChemSpider ID5013580

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(3-Cyclohexen-1-ylmethylen)-3-(tetrahydro-2-furanylmethyl)-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5Z)-5-(3-Cyclohexen-1-ylmethylene)-3-(tetrahydro-2-furanylmethyl)-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-5-(3-Cyclohexén-1-ylméthylène)-3-(tétrahydro-2-furanylméthyl)-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
(5Z)-5-(Cyclohex-3-en-1-ylmethylene)-3-(tetrahydrofuran-2-ylmethyl)-2-thioxo-1,3-thiazolidin-4-one
4-Thiazolidinone, 5-(3-cyclohexen-1-ylmethylene)-3-[(tetrahydro-2-furanyl)methyl]-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-5-(cyclohex-3-en-1-ylmethylidene)-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-(cyclohex-3-en-1-ylmethylidene)-3-(tetrahydrofuran-2-ylmethyl)-2-thioxo-1,3-thiazolidin-4-one
(5Z)-5-[(cyclohex-3-en-1-yl)methylidene]-3-[(oxolan-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
331852-19-8 [RN]
5-(cyclohex-3-enylmethylene)-3-(oxolan-2-ylmethyl)-2-thioxo-1,3-thiazolidin-4-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 446.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.5±29.3 °C
Index of Refraction: 1.647
Molar Refractivity: 85.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.07
ACD/KOC (pH 5.5): 265.28
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.07
ACD/KOC (pH 7.4): 265.28
Polar Surface Area: 87 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 236.2±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-010  (Modified Grain method)
    Subcooled liquid VP: 5.61E-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):  35.28
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5237.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.663E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -7.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4630
   Biowin2 (Non-Linear Model)     :   0.1068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1309
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8248
 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):  7.48E-006 Pa (5.61E-008 mm Hg)
  Log Koa (Koawin est  ): 10.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.401 
       Octanol/air (Koa) model:  0.0127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.504 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.2919 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.956 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.301 Hrs
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  316.9
      Log Koc:  2.501 

 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 = 1.542 (BCF = 34.82)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.675E+006  hours   (1.115E+005 days)
    Half-Life from Model Lake : 2.918E+007  hours   (1.216E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.0228          0.774        1000       
   Water     17.5            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.326           8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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