ChemSpider 2D Image | Thiazole-5-carboxylic acid | C4H3NO2S

Thiazole-5-carboxylic acid

  • Molecular FormulaC4H3NO2S
  • Average mass129.137 Da
  • Monoisotopic mass128.988449 Da
  • ChemSpider ID76221

More details:

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

1,3-Thiazol-5-carbonsäure [German] [ACD/IUPAC Name]
1,3-Thiazole-5-carboxylic acid [ACD/IUPAC Name]
14527-41-4 [RN]
238-545-3 [EINECS]
5-Thiazolecarboxylic acid [ACD/Index Name]
Acide 1,3-thiazole-5-carboxylique [French] [ACD/IUPAC Name]
Thiazole-5-carboxylic acid
[14527-41-4] [RN]
1,3-Thiazole-5-carboxyicacid
1,3-Thiazole-5-carboxylic acid|5-Carboxy-1,3-thiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03428539 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 319.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 146.9±20.4 °C
    Index of Refraction: 1.618
    Molar Refractivity: 29.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.12
    ACD/LogD (pH 5.5): -1.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 78 Å2
    Polarizability: 11.8±0.5 10-24cm3
    Surface Tension: 72.1±3.0 dyne/cm
    Molar Volume: 84.7±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00339  (Modified Grain method)
    Subcooled liquid VP: 0.0117 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):  1.66e+004
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28680 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.470E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -8.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8629
   Biowin2 (Non-Linear Model)     :   0.9733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0017  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7214
   Biowin6 (MITI Non-Linear Model):   0.8150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9108
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.56 Pa (0.0117 mm Hg)
  Log Koa (Koawin est  ): 9.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-006 
       Octanol/air (Koa) model:  0.000577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-005 
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  0.0441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0384 E-12 cm3/molecule-sec
      Half-Life =    10.301 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.857
      Log Koc:  0.895 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.629E+006  hours   (3.596E+005 days)
    Half-Life from Model Lake : 9.414E+007  hours   (3.922E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00175         247          1000       
   Water     35.6            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 602 hr

    Click to predict properties on the Chemicalize site


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