ChemSpider 2D Image | (5E)-3-Allyl-5-[(6-methyl-2-pyridinyl)methylene]-2-thioxo-1,3-thiazolidin-4-one | C13H12N2OS2

(5E)-3-Allyl-5-[(6-methyl-2-pyridinyl)methylene]-2-thioxo-1,3-thiazolidin-4-one

  • Molecular FormulaC13H12N2OS2
  • Average mass276.377 Da
  • Monoisotopic mass276.039093 Da
  • ChemSpider ID1053681

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-3-Allyl-5-[(6-methyl-2-pyridinyl)methylen]-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5E)-3-Allyl-5-[(6-methyl-2-pyridinyl)methylene]-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5E)-3-Allyl-5-[(6-méthyl-2-pyridinyl)méthylène]-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
(5E)-3-Allyl-5-[(6-methylpyridin-2-yl)methylene]-2-thioxo-1,3-thiazolidin-4-one
4-Thiazolidinone, 5-[(6-methyl-2-pyridinyl)methylene]-3-(2-propen-1-yl)-2-thioxo-, (5E)- [ACD/Index Name]
(5E)-5-[(6-methylpyridin-2-yl)methylidene]-3-(prop-2-en-1-yl)-2-thioxo-1,3-thiazolidin-4-one
(5E)-5-[(6-methylpyridin-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
100723-98-6 [RN]
3-Allyl-5-(6-methyl-pyridin-2-ylmethylene)-2-thioxo-thiazolidin-4-one
5-[(6-methyl(2-pyridyl))methylene]-3-prop-2-enyl-2-thioxo-1,3-thiazolidin-4-one
More...

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

A2146/0090107 [DBID]
AM-879/12976011 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 403.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 197.8±31.5 °C
    Index of Refraction: 1.682
    Molar Refractivity: 78.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.98
    ACD/KOC (pH 5.5): 241.53
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.98
    ACD/KOC (pH 7.4): 241.54
    Polar Surface Area: 91 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 67.8±5.0 dyne/cm
    Molar Volume: 206.3±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-009  (Modified Grain method)
    Subcooled liquid VP: 1.59E-007 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):  531.7
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.621E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -9.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7262
   Biowin2 (Non-Linear Model)     :   0.6714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2452  (months      )
   Biowin4 (Primary Survey Model) :   3.5672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1234
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0169
 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):  2.12E-005 Pa (1.59E-007 mm Hg)
  Log Koa (Koawin est  ): 11.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.0402 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.2885 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.639 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
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1471
      Log Koc:  3.168 

 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 = 0.652 (BCF = 4.49)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+008  hours   (4.721E+006 days)
    Half-Life from Model Lake : 1.236E+009  hours   (5.15E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.000577        2.35         1000       
   Water     28.7            1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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