ChemSpider 2D Image | Methyl 3-(2-ethoxy-2-oxoethoxy)-1,2-oxazole-5-carboxylate | C9H11NO6

Methyl 3-(2-ethoxy-2-oxoethoxy)-1,2-oxazole-5-carboxylate

  • Molecular FormulaC9H11NO6
  • Average mass229.187 Da
  • Monoisotopic mass229.058640 Da
  • ChemSpider ID9462629

More details:

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

3-(2-Éthoxy-2-oxoéthoxy)-1,2-oxazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
5-Isoxazolecarboxylic acid, 3-(2-ethoxy-2-oxoethoxy)-, methyl ester [ACD/Index Name]
Methyl 3-(2-ethoxy-2-oxoethoxy)-1,2-oxazole-5-carboxylate [ACD/IUPAC Name]
Methyl-3-(2-ethoxy-2-oxoethoxy)-1,2-oxazol-5-carboxylat [German] [ACD/IUPAC Name]
3-Ethoxycarbonylmethoxy-isoxazole-5-carboxylic acid methyl ester
574005-33-7 [RN]
ethyl (5-(methoxycarbonyl)isoxazol-3-yl)oxyacetate
ethyl (5-(methoxycarbonyl)-isoxazol-3-yl)oxyacetate
methyl 3-(2-ethoxy-2-oxoethoxy) isoxazole-5-carboxylate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 344.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 162.0±23.7 °C
    Index of Refraction: 1.475
    Molar Refractivity: 50.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): 0.47
    ACD/BCF (pH 5.5): 1.33
    ACD/KOC (pH 5.5): 42.65
    ACD/LogD (pH 7.4): 0.47
    ACD/BCF (pH 7.4): 1.33
    ACD/KOC (pH 7.4): 42.65
    Polar Surface Area: 88 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 180.3±3.0 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) =  0.37
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  278.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  41.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00427  (Modified Grain method)
        Subcooled liquid VP: 0.00607 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):  1.486e+004
           log Kow used: 0.37 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  69925 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.84E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.665E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.37  (KowWin est)
      Log Kaw used:  -7.704  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.074
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1187
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9150  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0521  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.0209
       Biowin6 (MITI Non-Linear Model):   0.9586
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1552
     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):  0.809 Pa (0.00607 mm Hg)
      Log Koa (Koawin est  ): 8.074
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.71E-006 
           Octanol/air (Koa) model:  2.91E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000134 
           Mackay model           :  0.000296 
           Octanol/air (Koa) model:  0.00232 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  25.8428 E-12 cm3/molecule-sec
          Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.967 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000215 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  27.54
          Log Koc:  1.440 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.245E+000  L/mol-sec
      Kb Half-Life at pH 8:       1.890  days   
      Kb Half-Life at pH 7:      18.896  days   
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.37 (estimated)
     Volatilization from Water:
        Henry LC:  4.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.831E+006  hours   (7.631E+004 days)
        Half-Life from Model Lake : 1.998E+007  hours   (8.324E+005 days)
     Removal In Wastewater Treatment:
        Total removal:               1.86  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       0.0112          9.93         1000       
       Water     37.9            360          1000       
       Soil      62              720          1000       
       Sediment  0.0708          3.24e+003    0          
         Persistence Time: 583 hr

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