ChemSpider 2D Image | propanoic acid, 2-[(5,7-dihydroxythiazolo[4,5-b]pyridin-2-yl)thio]-, ethyl ester | C11H12N2O4S2

propanoic acid, 2-[(5,7-dihydroxythiazolo[4,5-b]pyridin-2-yl)thio]-, ethyl ester

  • Molecular FormulaC11H12N2O4S2
  • Average mass300.354 Da
  • Monoisotopic mass300.023834 Da
  • ChemSpider ID13063370

More details:

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

2-[(7-Hydroxy-5-oxo-4,5-dihydro[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-[(7-hydroxy-5-oxo-4,5-dihydro[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]propanoate [ACD/IUPAC Name]
Ethyl-2-[(7-hydroxy-5-oxo-4,5-dihydro[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[(4,5-dihydro-7-hydroxy-5-oxothiazolo[4,5-b]pyridin-2-yl)thio]-, ethyl ester [ACD/Index Name]
propanoic acid, 2-[(5,7-dihydroxythiazolo[4,5-b]pyridin-2-yl)thio]-, ethyl ester
2-(5,7-Dihydroxy-thiazolo[4,5-b]pyridin-2-ylsulfanyl)-propionic acid ethyl ester
919743-69-4 [RN]
ethyl 2-[(5,7-dihydroxy[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]propanoate
ethyl 2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]propanoate

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.653
    Molar Refractivity: 72.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 1.32
    ACD/KOC (pH 5.5): 24.15
    ACD/LogD (pH 7.4): -1.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 142 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 74.5±5.0 dyne/cm
    Molar Volume: 198.0±5.0 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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-012  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  1928
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1276.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.357E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -18.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1476
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7814  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9782  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4559
   Biowin6 (MITI Non-Linear Model):   0.1960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2003
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 19.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  3.13E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4749 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.336 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.076E+016  hours   (2.532E+015 days)
    Half-Life from Model Lake : 6.628E+017  hours   (2.762E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.85e-009       4.42         1000       
   Water     35.1            360          1000       
   Soil      64.9            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 606 hr

    Click to predict properties on the Chemicalize site


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