ChemSpider 2D Image | Methyl oxazole-4-carboxylate | C5H5NO3

Methyl oxazole-4-carboxylate

  • Molecular FormulaC5H5NO3
  • Average mass127.098 Da
  • Monoisotopic mass127.026939 Da
  • ChemSpider ID11521327

More details:

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

1,3-Oxazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
170487-38-4 [RN]
4-Oxazolecarboxylic acid, methyl ester [ACD/Index Name]
Methyl 1,3-oxazole-4-carboxylate [ACD/IUPAC Name]
Methyl oxazole-4-carboxylate
Methyl-1,3-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
2-Methyl-4-(pyridin-2-yl)pyrimidine
4-oxazolecarboxylic acid methyl ester
4-Oxazolecarboxylic acid, methyl ester (9CI)
4-Oxazolecarboxylic acid,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: 184.0±13.0 °C at 760 mmHg
    Vapour Pressure: 0.8±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.0±3.0 kJ/mol
    Flash Point: 65.1±19.8 °C
    Index of Refraction: 1.462
    Molar Refractivity: 28.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): 0.37
    ACD/BCF (pH 5.5): 1.13
    ACD/KOC (pH 5.5): 37.92
    ACD/LogD (pH 7.4): 0.37
    ACD/BCF (pH 7.4): 1.13
    ACD/KOC (pH 7.4): 37.92
    Polar Surface Area: 52 Å2
    Polarizability: 11.3±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 103.3±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.557e+004
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5957e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.088E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -5.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8612
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0585  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8933  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6946
   Biowin6 (MITI Non-Linear Model):   0.8267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7375
 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):  192 Pa (1.44 mm Hg)
  Log Koa (Koawin est  ): 5.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-008 
       Octanol/air (Koa) model:  1.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-007 
       Mackay model           :  1.25E-006 
       Octanol/air (Koa) model:  1.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1412 E-12 cm3/molecule-sec
      Half-Life =     3.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.07E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.04
      Log Koc:  1.624 

 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: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.457E+004  hours   (607.2 days)
    Half-Life from Model Lake : 1.591E+005  hours   (6628 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       0.903           81.7         1000       
   Water     39.7            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.0735          3.24e+003    0          
     Persistence Time: 526 hr

    Click to predict properties on the Chemicalize site


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