ChemSpider 2D Image | Methyl (4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetate | C6H7NO3S

Methyl (4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetate

  • Molecular FormulaC6H7NO3S
  • Average mass173.190 Da
  • Monoisotopic mass173.014664 Da
  • ChemSpider ID572061

More details:

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

(4-Oxo-4,5-dihydro-1,3-thiazol-2-yl)acétate de méthyle [French] [ACD/IUPAC Name]
2-Thiazoleacetic acid, 4,5-dihydro-4-oxo-, methyl ester [ACD/Index Name]
Methyl (4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetate [ACD/IUPAC Name]
Methyl-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetat [German] [ACD/IUPAC Name]
(4-Oxo-4,5-dihydro-thiazol-2-yl)-acetic acid methyl ester
368889-60-5 [RN]
methyl 2-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetate
methyl 2-(4-oxo-4,5-dihydrothiazol-2-yl)acetate
MFCD01557690 [MDL number]

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

MLS000028018 [DBID]
SMR000038945 [DBID]
ZINC04339205 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 277.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.6±3.0 kJ/mol
    Flash Point: 121.7±27.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 41.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.30
    ACD/LogD (pH 5.5): 0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 34.37
    ACD/LogD (pH 7.4): 0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 34.37
    Polar Surface Area: 81 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 119.9±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000263  (Modified Grain method)
    Subcooled liquid VP: 0.00143 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):  4.684e+004
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -8.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8393
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9567  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8268  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6102
   Biowin6 (MITI Non-Linear Model):   0.6587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8343
 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):  0.191 Pa (0.00143 mm Hg)
  Log Koa (Koawin est  ): 8.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-005 
       Octanol/air (Koa) model:  9.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000568 
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.00783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7706 E-12 cm3/molecule-sec
      Half-Life =     1.854 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123
      Log Koc:  2.090 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.049E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.424  years  
  Kb Half-Life at pH 7:      54.237  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.607E+006  hours   (4.003E+005 days)
    Half-Life from Model Lake : 1.048E+008  hours   (4.367E+006 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       0.00188         44.5         1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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