ChemSpider 2D Image | Ethyl 2,4-dimethyl-1,3-oxazole-5-carboxylate | C8H11NO3

Ethyl 2,4-dimethyl-1,3-oxazole-5-carboxylate

  • Molecular FormulaC8H11NO3
  • Average mass169.178 Da
  • Monoisotopic mass169.073898 Da
  • ChemSpider ID278828

More details:

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

2,4-Diméthyl-1,3-oxazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2,4-Dimethyloxazole-5-carboxylic acid ethyl ester
23012-30-8 [RN]
5-Oxazolecarboxylic acid, 2,4-dimethyl-, ethyl ester [ACD/Index Name]
Ethyl 2,4-dimethyl-1,3-oxazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-2,4-dimethyl-1,3-oxazol-5-carboxylat [German] [ACD/IUPAC Name]
[23012-30-8] [RN]
2,4-dimethyl-1,3-oxazole-5-carboxylic acid [ACD/IUPAC Name]
2,4-dimethyl-5-oxazolecarboxylic acid ethyl ester
2,4-Dimethyl-oxazole-5-carboxylic acid ethyl ester

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

NSC238862 [DBID]
ZINC01762653 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 226.3±20.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.3±3.0 kJ/mol
    Flash Point: 90.6±21.8 °C
    Index of Refraction: 1.472
    Molar Refractivity: 42.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.77
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 5.68
    ACD/KOC (pH 5.5): 120.67
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.68
    ACD/KOC (pH 7.4): 120.67
    Polar Surface Area: 52 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 36.8±3.0 dyne/cm
    Molar Volume: 152.4±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) =  1.39
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  229.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  40.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0551  (Modified Grain method)
        Subcooled liquid VP: 0.0761 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):  4051
           log Kow used: 1.39 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8927.4 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.33E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.028E-006 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.39  (KowWin est)
      Log Kaw used:  -5.523  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.913
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9505
       Biowin2 (Non-Linear Model)     :   0.9971
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8158  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6955  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6853
       Biowin6 (MITI Non-Linear Model):   0.7597
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2108
     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):  10.1 Pa (0.0761 mm Hg)
      Log Koa (Koawin est  ): 6.913
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.96E-007 
           Octanol/air (Koa) model:  2.01E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.07E-005 
           Mackay model           :  2.37E-005 
           Octanol/air (Koa) model:  0.000161 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.0337 E-12 cm3/molecule-sec
          Half-Life =     0.969 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.633 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.72E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  207.6
          Log Koc:  2.317 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.369 (BCF = 2.337)
           log Kow used: 1.39 (estimated)
     Volatilization from Water:
        Henry LC:  7.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.039E+004  hours   (432.9 days)
        Half-Life from Model Lake : 1.135E+005  hours   (4728 days)
     Removal In Wastewater Treatment:
        Total removal:               1.95  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.85  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       0.929           23.3         1000       
       Water     34.1            360          1000       
       Soil      64.8            720          1000       
       Sediment  0.077           3.24e+003    0          
         Persistence Time: 502 hr

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