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Search term: MF = 'C_{12}H_{14}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | (5Z)-3-Isopropyl-5-(3-isopropyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-1,3-thiazolidine-2,4-dione | C12H14N2O4S2

(5Z)-3-Isopropyl-5-(3-isopropyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC12H14N2O4S2
  • Average mass314.381 Da
  • Monoisotopic mass314.039490 Da
  • ChemSpider ID21097009

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-3-Isopropyl-5-(3-isopropyl-2,4-dioxo-1,3-thiazolidin-5-yliden)-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5Z)-3-Isopropyl-5-(3-isopropyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5Z)-3-Isopropyl-5-(3-isopropyl-2,4-dioxo-1,3-thiazolidin-5-ylidène)-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 3-(1-methylethyl)-5-[3-(1-methylethyl)-2,4-dioxo-5-thiazolidinylidene]-, (5Z)- [ACD/Index Name]
(5Z)-5-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)-3-propan-2-yl-1,3-thiazolidine-2,4-dione
(Z)-3,3'-diisopropyl-2H,2'H-[5,5'-bithiazolylidene]-2,2',4,4'(3H,3'H)-tetraone
924868-28-0 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 353.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 167.4±30.7 °C
    Index of Refraction: 1.648
    Molar Refractivity: 77.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 3.17
    ACD/KOC (pH 5.5): 79.47
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 3.17
    ACD/KOC (pH 7.4): 79.47
    Polar Surface Area: 125 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 67.1±3.0 dyne/cm
    Molar Volume: 211.7±3.0 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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-013  (Modified Grain method)
    Subcooled liquid VP: 9.12E-011 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):  125.9
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3120.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.608E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -12.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5979
   Biowin2 (Non-Linear Model)     :   0.1892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3228
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1861
 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):  1.22E-008 Pa (9.12E-011 mm Hg)
  Log Koa (Koawin est  ): 14.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  247 
       Octanol/air (Koa) model:  67.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8521 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.383 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  41.9
      Log Koc:  1.622 

 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 = 1.017 (BCF = 10.41)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.875E+010  hours   (2.865E+009 days)
    Half-Life from Model Lake :   7.5E+011  hours   (3.125E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.00228         4.63         1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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