ChemSpider 2D Image | 3-Isobutyl-2-thioxo-1,3-thiazolidin-4-one | C7H11NOS2

3-Isobutyl-2-thioxo-1,3-thiazolidin-4-one

  • Molecular FormulaC7H11NOS2
  • Average mass189.298 Da
  • Monoisotopic mass189.028198 Da
  • ChemSpider ID16784038

More details:

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

3-Isobutyl-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
3-Isobutyl-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
3-Isobutyl-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 3-(2-methylpropyl)-2-thioxo- [ACD/Index Name]
3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
3-Isobutyl-2-thioxo-thiazolidin-4-one
40086-02-0 [RN]
Isobutylrhodanin
MFCD17010305
NS-01747

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 257.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±3.0 kJ/mol
    Flash Point: 109.5±22.6 °C
    Index of Refraction: 1.605
    Molar Refractivity: 51.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 7.39
    ACD/KOC (pH 5.5): 145.73
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.39
    ACD/KOC (pH 7.4): 145.73
    Polar Surface Area: 78 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 56.1±5.0 dyne/cm
    Molar Volume: 149.6±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-006  (Modified Grain method)
    Subcooled liquid VP: 7.31E-005 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):  1.503e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2879e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -5.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8676
   Biowin2 (Non-Linear Model)     :   0.9531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7801  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2949
   Biowin6 (MITI Non-Linear Model):   0.1903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1508
 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):  0.00975 Pa (7.31E-005 mm Hg)
  Log Koa (Koawin est  ): 5.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000308 
       Octanol/air (Koa) model:  1.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  1.46E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6278 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.16
      Log Koc:  1.304 

 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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6013  hours   (250.5 days)
    Half-Life from Model Lake : 6.571E+004  hours   (2738 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.54            9.29         1000       
   Water     50              900          1000       
   Soil      49.3            1.8e+003     1000       
   Sediment  0.0999          8.1e+003     0          
     Persistence Time: 653 hr

    Click to predict properties on the Chemicalize site


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