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Search term: C6H9NOS2 (Found by synonym)

ChemSpider 2D Image | MFCD02982903 | C6H9NOS2

MFCD02982903

  • Molecular FormulaC6H9NOS2
  • Average mass175.272 Da
  • Monoisotopic mass175.012558 Da
  • ChemSpider ID1476338

More details:






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

3-Isopropyl-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
3-Isopropyl-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
3-Isopropyl-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 3-(1-methylethyl)-2-thioxo- [ACD/Index Name]
MFCD02982903
10574-68-2 [RN]
3-(propan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
3-(propan-2-yl)-2-thioxo-1,3-thiazolidin-4-one
3-isopropyl-2-thioxothiazolidin-4-one
3-Isopropyl-2-thioxo-thiazolidin-4-one
More...

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

ZINC02302695 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 239.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 98.6±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: 0.71
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.70
ACD/KOC (pH 5.5): 88.72
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.70
ACD/KOC (pH 7.4): 88.72
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):  349.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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) =  4.1063e+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]:  8.131E-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)    :   0.2872
   Biowin6 (MITI Non-Linear Model):   0.1866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1768
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 5.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  7.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  6.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4855 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.16
      Log Koc:  1.048 

 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       0.794           9.01         1000       
   Water     44.4            360          1000       
   Soil      54.7            720          1000       
   Sediment  0.0822          3.24e+003    0          
     Persistence Time: 398 hr




                    

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