ChemSpider 2D Image | Methyl 5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate | C8H8N2O3S

Methyl 5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

  • Molecular FormulaC8H8N2O3S
  • Average mass212.226 Da
  • Monoisotopic mass212.025558 Da
  • ChemSpider ID557111

More details:






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

5H-Thiazolo[3,2-a]pyrimidine-6-carboxylic acid, 2,3-dihydro-5-oxo-, methyl ester [ACD/Index Name]
5-Oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Methyl-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
401620-84-6 [RN]
5-Oxo-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid methyl ester
methyl 5-oxo-2,3-dihydro-5{H}-[1,3]thiazolo[3,2-{a}]pyrimidine-6-carboxylate
methyl 5-oxo-4-hydro-2H,3H-1,3-thiazolidino[3,2-a]pyrimidine-6-carboxylate
MFCD08061136

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

ZINC06658019 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 347.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 163.8±30.7 °C
Index of Refraction: 1.701
Molar Refractivity: 52.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.21
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.26
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.26
Polar Surface Area: 84 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 63.6±7.0 dyne/cm
Molar Volume: 134.6±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-006  (Modified Grain method)
    Subcooled liquid VP: 8.14E-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):  1550
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3495e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -12.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0308
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8162  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9759  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5972
   Biowin6 (MITI Non-Linear Model):   0.5627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0469
 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):  0.0109 Pa (8.14E-005 mm Hg)
  Log Koa (Koawin est  ): 12.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000276 
       Octanol/air (Koa) model:  0.807 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00989 
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0542 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.567 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.68
      Log Koc:  1.837 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.311E+010  hours   (3.88E+009 days)
    Half-Life from Model Lake : 1.016E+012  hours   (4.232E+010 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       2.17e-007       10.4         1000       
   Water     38.4            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr




                    

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