ChemSpider 2D Image | 5,5-Dimethyl-1,3-thiazolidine-2,4-dione | C5H7NO2S

5,5-Dimethyl-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC5H7NO2S
  • Average mass145.180 Da
  • Monoisotopic mass145.019745 Da
  • ChemSpider ID10662730

More details:

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

2,4-Thiazolidinedione, 5,5-dimethyl- [ACD/Index Name]
5,5-Dimethyl-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
5,5-Dimethyl-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
5,5-Diméthyl-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
3324-15-0 [RN]
5,5-Dimethylthiazolidine-2,4-dione
MFCD20727847

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 266.4±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.4±3.0 kJ/mol
    Flash Point: 114.9±18.7 °C
    Index of Refraction: 1.516
    Molar Refractivity: 34.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.49
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.67
    ACD/LogD (pH 7.4): -0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.21
    Polar Surface Area: 71 Å2
    Polarizability: 13.8±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 115.6±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-007  (Modified Grain method)
    Subcooled liquid VP: 8.42E-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):  2.562e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.229E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -4.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4945
   Biowin2 (Non-Linear Model)     :   0.3152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3487
   Biowin6 (MITI Non-Linear Model):   0.2266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 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):  0.00112 Pa (8.42E-006 mm Hg)
  Log Koa (Koawin est  ): 4.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00267 
       Octanol/air (Koa) model:  9.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.088 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  7.84E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9608 E-12 cm3/molecule-sec
      Half-Life =     0.825 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.43
      Log Koc:  0.926 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        304  hours   (12.67 days)
    Half-Life from Model Lake :       3417  hours   (142.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.32            19.8         1000       
   Water     51.4            900          1000       
   Soil      47.2            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 594 hr

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