ChemSpider 2D Image | 4-Oxo-4,5-dihydro-1,3-thiazol-2-olate | C3H2NO2S

4-Oxo-4,5-dihydro-1,3-thiazol-2-olate

  • Molecular FormulaC3H2NO2S
  • Average mass116.119 Da
  • Monoisotopic mass115.981171 Da
  • ChemSpider ID4143094

  • Charge - Charge

More details:

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

2,4-Thiazolidinedione, ion(1-) [ACD/Index Name]
4-Oxo-4,5-dihydro-1,3-thiazol-2-olat [German] [ACD/IUPAC Name]
4-Oxo-4,5-dihydro-1,3-thiazol-2-olate [ACD/IUPAC Name]
4-Oxo-4,5-dihydro-1,3-thiazol-2-olate [French] [ACD/IUPAC Name]

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

ZINC04204937 [DBID]

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

Density:
Boiling Point: 282.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.5±6.0 kJ/mol
Flash Point: 124.7±22.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000193 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):  2.725e+005
       log Kow used: -0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.466E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -10.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.921
      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):  0.0257 Pa (0.000193 mm Hg)
  Log Koa (Koawin est  ): 9.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  0.00205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00419 
       Mackay model           :  0.00924 
       Octanol/air (Koa) model:  0.141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3369 E-12 cm3/molecule-sec
      Half-Life =     2.004 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00672 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.118
      Log Koc:  0.852 

 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: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.828E+008  hours   (2.845E+007 days)
    Half-Life from Model Lake : 7.449E+009  hours   (3.104E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.19e-005       48.1         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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