ChemSpider 2D Image | MFCD00457537 | C6H9NOS2

MFCD00457537

  • Molecular FormulaC6H9NOS2
  • Average mass175.272 Da
  • Monoisotopic mass175.012558 Da
  • ChemSpider ID2769527

More details:

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

4-Thiazolidinone, 5-ethyl-3-methyl-2-thioxo- [ACD/Index Name]
5-Ethyl-3-methyl-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
5-Ethyl-3-methyl-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
5-Éthyl-3-méthyl-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
MFCD00457537
5-ethyl-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
5-ethyl-3-methyl-2-thioxothiazolidin-4-one
7262-48-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 238.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.5±3.0 kJ/mol
    Flash Point: 97.8±22.6 °C
    Index of Refraction: 1.622
    Molar Refractivity: 46.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.85
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 4.18
    ACD/KOC (pH 5.5): 96.83
    ACD/LogD (pH 7.4): 1.12
    ACD/BCF (pH 7.4): 4.18
    ACD/KOC (pH 7.4): 96.83
    Polar Surface Area: 78 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 59.3±5.0 dyne/cm
    Molar Volume: 133.0±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000113 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):  4.623e+004
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5543e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.986E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -5.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8743
   Biowin2 (Non-Linear Model)     :   0.9613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7576  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8003  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3800
   Biowin6 (MITI Non-Linear Model):   0.2126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1745
 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):  0.0151 Pa (0.000113 mm Hg)
  Log Koa (Koawin est  ): 5.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  7.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00714 
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  6.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0014 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.69
      Log Koc:  1.068 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7676  hours   (319.8 days)
    Half-Life from Model Lake : 8.384E+004  hours   (3494 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.77            8.56         1000       
   Water     44.5            360          1000       
   Soil      54.7            720          1000       
   Sediment  0.0824          3.24e+003    0          
     Persistence Time: 396 hr

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