ChemSpider 2D Image | 5-Oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid | C7H4N2O3S

5-Oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid

  • Molecular FormulaC7H4N2O3S
  • Average mass196.183 Da
  • Monoisotopic mass195.994263 Da
  • ChemSpider ID666503

More details:

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

51991-94-7 [RN]
5H-Thiazolo[3,2-a]pyrimidine-6-carboxylic acid, 5-oxo- [ACD/Index Name]
5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid
5-Oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-carbonsäure [German] [ACD/IUPAC Name]
5-Oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid [ACD/IUPAC Name]
5-Oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid
Acide 5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylique [French] [ACD/IUPAC Name]
[51991-94-7] [RN]
5-oxo-4-hydro-1,3-thiazolino[3,2-a]pyrimidine-6-carboxylic acid
5-Oxo-5 H -thiazolo[3,2- a ]pyrimidine-6-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03011512 [DBID]
AN-829/13872035 [DBID]
BAS 05150435 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 390.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±6.0 kJ/mol
    Flash Point: 190.2±30.7 °C
    Index of Refraction: 1.801
    Molar Refractivity: 47.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.45
    ACD/LogD (pH 5.5): -3.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 95 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 86.2±7.0 dyne/cm
    Molar Volume: 110.1±7.0 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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-007  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  5026
       log Kow used: -0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7325e+005 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 :   1.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.368E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -14.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9370
   Biowin2 (Non-Linear Model)     :   0.9723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0760  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1557  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4549
   Biowin6 (MITI Non-Linear Model):   0.2627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2344
 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):  0.0016 Pa (1.2E-005 mm Hg)
  Log Koa (Koawin est  ): 13.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00187 
       Octanol/air (Koa) model:  18.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0634 
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4472 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.649 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.84
      Log Koc:  1.108 

 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: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.508E+012  hours   (2.712E+011 days)
    Half-Life from Model Lake :   7.1E+013  hours   (2.958E+012 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       3.21e-009       4.96         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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