ChemSpider 2D Image | 3-Allyl-5-furan-2-ylmethylene-2-thioxo-thiazolidin-4-one | C11H9NO2S2

3-Allyl-5-furan-2-ylmethylene-2-thioxo-thiazolidin-4-one

  • Molecular FormulaC11H9NO2S2
  • Average mass251.325 Da
  • Monoisotopic mass251.007462 Da
  • ChemSpider ID1459290

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-3-Allyl-5-(2-furylmethylen)-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5Z)-3-Allyl-5-(2-furylmethylene)-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-3-Allyl-5-(2-furylméthylène)-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
3-Allyl-5-furan-2-ylmethylene-2-thioxo-thiazolidin-4-one
4-Thiazolidinone, 5-(2-furanylmethylene)-3-(2-propen-1-yl)-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-5-(furan-2-ylmethylidene)-3-(prop-2-en-1-yl)-2-thioxo-1,3-thiazolidin-4-one
(5Z)-5-(furan-2-ylmethylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-[(furan-2-yl)methylidene]-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
1803101-18-9 [RN]
5-(2-furylmethylene)-3-prop-2-enyl-2-thioxo-1,3-thiazolidin-4-one
More...

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

BIM-0012329.P001 [DBID]
ZINC01232940 [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: 360.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 171.8±30.7 °C
    Index of Refraction: 1.683
    Molar Refractivity: 68.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.30
    ACD/KOC (pH 5.5): 197.43
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.30
    ACD/KOC (pH 7.4): 197.43
    Polar Surface Area: 91 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 66.3±5.0 dyne/cm
    Molar Volume: 179.9±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-006 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):  720.3
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -6.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8380
   Biowin2 (Non-Linear Model)     :   0.8939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1899
   Biowin6 (MITI Non-Linear Model):   0.0502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2862
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 8.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  5.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.00474 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3207 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  492.6
      Log Koc:  2.692 

 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 = 0.661 (BCF = 4.578)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.565E+005  hours   (6522 days)
    Half-Life from Model Lake : 1.708E+006  hours   (7.115E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.0539          1.76         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.0955          8.1e+003     0          
     Persistence Time: 966 hr

    Click to predict properties on the Chemicalize site


    Advertisement