ChemSpider 2D Image | methyl 3-methylisoxazole-5-carboxylate | C6H7NO3

methyl 3-methylisoxazole-5-carboxylate

  • Molecular FormulaC6H7NO3
  • Average mass141.125 Da
  • Monoisotopic mass141.042587 Da
  • ChemSpider ID63666

More details:

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

1004-96-2 [RN]
213-730-1 [EINECS]
3-Méthyl-1,2-oxazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
5-Isoxazolecarboxylic acid, 3-methyl-, methyl ester [ACD/Index Name]
Methyl 3-methyl-1,2-oxazole-5-carboxylate [ACD/IUPAC Name]
methyl 3-methylisoxazole-5-carboxylate
Methyl-3-methyl-1,2-oxazol-5-carboxylat [German] [ACD/IUPAC Name]
[1004-96-2] [RN]
3-Methylisoxazole-5-carboxylic acid methyl ester
5-Isoxazolecarboxylicacid, 3-methyl-, methyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 227.6±20.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.4±3.0 kJ/mol
    Flash Point: 91.4±21.8 °C
    Index of Refraction: 1.468
    Molar Refractivity: 33.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.83
    ACD/KOC (pH 5.5): 53.62
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.83
    ACD/KOC (pH 7.4): 53.62
    Polar Surface Area: 52 Å2
    Polarizability: 13.2±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 119.6±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.578  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.167e+004
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.576E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -4.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9092
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9527  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8046  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6861
   Biowin6 (MITI Non-Linear Model):   0.7932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4612
 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):  70.1 Pa (0.526 mm Hg)
  Log Koa (Koawin est  ): 5.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E-008 
       Octanol/air (Koa) model:  3.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-006 
       Mackay model           :  3.42E-006 
       Octanol/air (Koa) model:  2.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6080 E-12 cm3/molecule-sec
      Half-Life =     1.907 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.48E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.08
      Log Koc:  1.833 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1727  hours   (71.96 days)
    Half-Life from Model Lake : 1.894E+004  hours   (789.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.83            45.8         1000       
   Water     43.7            360          1000       
   Soil      53.4            720          1000       
   Sediment  0.0817          3.24e+003    0          
     Persistence Time: 399 hr

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