ChemSpider 2D Image | Ethyl 4-methyl-5-oxo-2,5-dihydro-1,2-oxazole-3-carboxylate | C7H9NO4

Ethyl 4-methyl-5-oxo-2,5-dihydro-1,2-oxazole-3-carboxylate

  • Molecular FormulaC7H9NO4
  • Average mass171.151 Da
  • Monoisotopic mass171.053162 Da
  • ChemSpider ID199920

More details:

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

3-Isoxazolecarboxylic acid, 2,5-dihydro-4-methyl-5-oxo-, ethyl ester [ACD/Index Name]
4-Méthyl-5-oxo-2,5-dihydro-1,2-oxazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
84280-59-1 [RN]
Ethyl 4-methyl-5-oxo-2,5-dihydro-1,2-oxazole-3-carboxylate [ACD/IUPAC Name]
Ethyl-4-methyl-5-oxo-2,5-dihydro-1,2-oxazol-3-carboxylat [German] [ACD/IUPAC Name]
ethyl 4-methyl-5-oxo-2,5-dihydroisoxazole-3-carboxylate
ethyl 4-methyl-5-oxo-2H-1,2-oxazole-3-carboxylate
ETHYL 4-METHYL-5-OXO-2H-OXAZOLE-3-CARBOXYLATE
MFCD19443436

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

NSC23411 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 234.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.1±3.0 kJ/mol
    Flash Point: 95.6±30.1 °C
    Index of Refraction: 1.484
    Molar Refractivity: 38.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.61
    ACD/LogD (pH 5.5): 0.37
    ACD/BCF (pH 5.5): 1.12
    ACD/KOC (pH 5.5): 37.79
    ACD/LogD (pH 7.4): 0.37
    ACD/BCF (pH 7.4): 1.12
    ACD/KOC (pH 7.4): 37.79
    Polar Surface Area: 65 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 135.7±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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000227  (Modified Grain method)
    Subcooled liquid VP: 0.000971 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):  2.032e+005
       log Kow used: -0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.516E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -6.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8402
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9612  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8298  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5969
   Biowin6 (MITI Non-Linear Model):   0.6223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8748
 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):  0.129 Pa (0.000971 mm Hg)
  Log Koa (Koawin est  ): 5.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-005 
       Octanol/air (Koa) model:  6.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000836 
       Mackay model           :  0.00185 
       Octanol/air (Koa) model:  5.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.8827 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.761 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.05
      Log Koc:  1.002 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.404E+004  hours   (1418 days)
    Half-Life from Model Lake : 3.715E+005  hours   (1.548E+004 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       0.236           3.07         1000       
   Water     43.8            360          1000       
   Soil      55.9            720          1000       
   Sediment  0.0802          3.24e+003    0          
     Persistence Time: 421 hr

    Click to predict properties on the Chemicalize site


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