ChemSpider 2D Image | OTCA | C4H5NO3S

OTCA

  • Molecular FormulaC4H5NO3S
  • Average mass147.152 Da
  • Monoisotopic mass146.999008 Da
  • ChemSpider ID65323

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(4R)-2-Hydroxy-4,5-dihydro-1,3-thiazol-4-carbonsäure [German] [ACD/IUPAC Name]
(4R)-2-Hydroxy-4,5-dihydro-1,3-thiazole-4-carboxylic acid [ACD/IUPAC Name]
(4R)-2-Oxo-1,3-thiazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
(4R)-2-Oxo-1,3-thiazolidine-4-carboxylic acid [ACD/IUPAC Name]
(R)-(-)-2-Oxothiazolidine-4-carboxylic acid
(R)-2-Oxothiazolidine-4-carboxylic acid
19771-63-2 [RN]
4-Thiazolecarboxylic acid, 4,5-dihydro-2-hydroxy-, (4R)- [ACD/Index Name]
4-Thiazolidinecarboxylic acid, 2-oxo-, (4R)- [ACD/Index Name]
Acide (4R)-2-hydroxy-4,5-dihydro-1,3-thiazole-4-carboxylique [French] [ACD/IUPAC Name]
More...

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

4179169 [DBID]
302023_ALDRICH [DBID]
AIDS005025 [DBID]
AIDS-005025 [DBID]
AIDS072726 [DBID]
AIDS-072726 [DBID]
BRN 4179169 [DBID]
CCRIS 7672 [DBID]
O6254_SIGMA [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.595
    Molar Refractivity: 31.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.11
    ACD/LogD (pH 5.5): -3.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 12.5±0.5 10-24cm3
    Surface Tension: 67.5±3.0 dyne/cm
    Molar Volume: 93.0±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) =  -0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-006  (Modified Grain method)
    Subcooled liquid VP: 7.69E-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):  6.067e+005
       log Kow used: -0.58 (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:
       Thiazolidinones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (KowWin est)
  Log Kaw used:  -8.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8297
   Biowin2 (Non-Linear Model)     :   0.9290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1919  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2146  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4442
   Biowin6 (MITI Non-Linear Model):   0.4846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9423
 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):  0.0103 Pa (7.69E-005 mm Hg)
  Log Koa (Koawin est  ): 7.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000293 
       Octanol/air (Koa) model:  1.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.0229 
       Octanol/air (Koa) model:  0.00114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1305 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.398E+006  hours   (2.666E+005 days)
    Half-Life from Model Lake :  6.98E+007  hours   (2.908E+006 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       0.00264         12.8         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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