ChemSpider 2D Image | Ethyl 3-hydroxy-6,7-dimethyl-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]thieno[2,3-d]pyrimidine-3-carboxylate | C13H14N2O4S2

Ethyl 3-hydroxy-6,7-dimethyl-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]thieno[2,3-d]pyrimidine-3-carboxylate

  • Molecular FormulaC13H14N2O4S2
  • Average mass326.391 Da
  • Monoisotopic mass326.039490 Da
  • ChemSpider ID3877667

More details:

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

3-Hydroxy-6,7-diméthyl-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]thiéno[2,3-d]pyrimidine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5H-Thiazolo[3,2-a]thieno[2,3-d]pyrimidine-3-carboxylic acid, 2,3-dihydro-3-hydroxy-6,7-dimethyl-5-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-hydroxy-6,7-dimethyl-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]thieno[2,3-d]pyrimidine-3-carboxylate [ACD/IUPAC Name]
Ethyl-3-hydroxy-6,7-dimethyl-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]thieno[2,3-d]pyrimidin-3-carboxylat [German] [ACD/IUPAC Name]
3-Hydroxy-6,7-dimethyl-5-oxo-2,3-dihydro-5H-thiazolo[3,2-a]thieno[2,3-d]pyrimidine-3-carboxylic acid ethyl ester
446278-65-5 [RN]
ethyl 12-hydroxy-4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-12-carboxylate
ethyl 3-hydroxy-6,7-dimethyl-5-oxo-2,3-dihydro-5H-thiazolo[3,2-a]thieno[2,3-d]pyrimidine-3-carboxylate
ethyl 3-hydroxy-6,7-dimethyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]thieno[2,3-d]pyrimidine-3-carboxylate
ethyl 3-hydroxy-6,7-dimethyl-5-oxo-4-hydro-2H-1,3-thiazolidino[3,2-a]thiopheno [2,3-d]pyrimidine-3-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 519.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 268.2±32.9 °C
    Index of Refraction: 1.739
    Molar Refractivity: 81.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 7.15
    ACD/KOC (pH 5.5): 142.27
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 7.01
    ACD/KOC (pH 7.4): 139.39
    Polar Surface Area: 133 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 64.9±7.0 dyne/cm
    Molar Volume: 202.0±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-012  (Modified Grain method)
    Subcooled liquid VP: 6.4E-010 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):  2407
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -10.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9019
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2021  (months      )
   Biowin4 (Primary Survey Model) :   3.5207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4316
   Biowin6 (MITI Non-Linear Model):   0.1340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8113
 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):  8.53E-008 Pa (6.4E-010 mm Hg)
  Log Koa (Koawin est  ): 11.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.2 
       Octanol/air (Koa) model:  0.0547 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.814 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9927 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.66
      Log Koc:  1.609 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.159E+009  hours   (8.994E+007 days)
    Half-Life from Model Lake : 2.355E+010  hours   (9.812E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00982         5.7          1000       
   Water     46.6            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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