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ChemSpider 2D Image | methyl 3-oxo-1,2-oxazole-5-carboxylate | C5H5NO4

methyl 3-oxo-1,2-oxazole-5-carboxylate

  • Molecular FormulaC5H5NO4
  • Average mass143.098 Da
  • Monoisotopic mass143.021851 Da
  • ChemSpider ID2006713

More details:






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

10068-07-2 [RN]
3-Hydroxyisoxazole-5-carboxylic acid methyl ester
METHYL 3-HYDROXY-5-ISOXAZOLECARBOXYLATE
methyl 3-oxo-1,2-oxazole-5-carboxylate
[10068-07-2] [RN]
233666-91-6 [RN]
3-hydroxy-isoxazole-5-carboxylic acid methyl ester
5-Isoxazolecarboxylic acid, 2,3-dihydro-3-oxo-, methyl ester [ACD/Index Name]
95%
AGN-PC-0KK0CN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00062870 [DBID]
CCRIS 4693 [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: 332.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 155.1±22.3 °C
    Index of Refraction: 1.507
    Molar Refractivity: 30.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.51
    ACD/KOC (pH 5.5): 46.60
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 22.74
    Polar Surface Area: 73 Å2
    Polarizability: 12.0±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 101.8±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) =  -0.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  310.07  (Adapted Stein & Brown method)
        Melting Pt (deg C):  102.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000202  (Modified Grain method)
        Subcooled liquid VP: 0.00114 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):  1.131e+005
           log Kow used: -0.17 (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
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.06E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.363E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.17  (KowWin est)
      Log Kaw used:  -8.363  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.193
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8536
       Biowin2 (Non-Linear Model)     :   0.9937
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0231  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8702  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6368
       Biowin6 (MITI Non-Linear Model):   0.7086
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8548
     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):  0.152 Pa (0.00114 mm Hg)
      Log Koa (Koawin est  ): 8.193
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.97E-005 
           Octanol/air (Koa) model:  3.83E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000712 
           Mackay model           :  0.00158 
           Octanol/air (Koa) model:  0.00305 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  16.3629 E-12 cm3/molecule-sec
          Half-Life =     0.654 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.844 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.00114 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10.52
          Log Koc:  1.022 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
      Kb Half-Life at pH 8:      10.614  years  
      Kb Half-Life at pH 7:     106.143  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.607E+006  hours   (2.753E+005 days)
        Half-Life from Model Lake : 7.208E+007  hours   (3.003E+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       0.00249         14.3         1000       
       Water     38.7            360          1000       
       Soil      61.3            720          1000       
       Sediment  0.0712          3.24e+003    0          
         Persistence Time: 581 hr
    
    
    
    
                        

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