ChemSpider 2D Image | AA68LXK93C | C3H3NO2S

AA68LXK93C

  • Molecular FormulaC3H3NO2S
  • Average mass117.126 Da
  • Monoisotopic mass116.988449 Da
  • ChemSpider ID5242

More details:






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

1,3-Thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
1,3-Thiazolidine-2,4-dione [ACD/IUPAC Name]
1,3-Thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2(5H)-Thiazolone, 4-hydroxy- [ACD/Index Name]
2,4-Thiazolidinedione [ACD/Index Name]
218-941-2 [EINECS]
2295-31-0 [RN]
4-Hydroxy-1,3-thiazol-2(5H)-on [German] [ACD/IUPAC Name]
4-Hydroxy-1,3-thiazol-2(5H)-one [ACD/IUPAC Name]
4-Hydroxy-1,3-thiazol-2(5H)-one [French] [ACD/IUPAC Name]
More...

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

375004_ALDRICH [DBID]
AI3-61185 [DBID]
AIDS019667 [DBID]
AIDS-019667 [DBID]
BRN 0110700 [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC 6745 [DBID]
NSC6745 [DBID]
USAF EK-5496 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 305.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 138.7±19.3 °C
Index of Refraction: 1.577
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.54
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.59
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.94
Polar Surface Area: 71 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 77.2±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-006  (Modified Grain method)
    MP  (exp database):  128 deg C
    Subcooled liquid VP: 1.81E-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):  1.834e+005
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6973e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.420E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -4.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6918
   Biowin2 (Non-Linear Model)     :   0.7934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9403  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3834
   Biowin6 (MITI Non-Linear Model):   0.3500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7161
 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):  0.00241 Pa (1.81E-005 mm Hg)
  Log Koa (Koawin est  ): 3.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  2.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.043 
       Mackay model           :  0.0905 
       Octanol/air (Koa) model:  1.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7381 E-12 cm3/molecule-sec
      Half-Life =     0.779 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.432
      Log Koc:  0.536 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      481.1  hours   (20.05 days)
    Half-Life from Model Lake :       5339  hours   (222.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.07            18.7         1000       
   Water     46.9            360          1000       
   Soil      50.9            720          1000       
   Sediment  0.0862          3.24e+003    0          
     Persistence Time: 352 hr




                    

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