ChemSpider 2D Image | Ethyl 2,3-epoxy-2-methyl-3-phenylpropionate | C12H14O3

Ethyl 2,3-epoxy-2-methyl-3-phenylpropionate

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID10605844

More details:

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

Ethyl 2,3-epoxy-2-methyl-3-phenylpropionate
2-Méthyl-3-phényl-2-oxiranecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Oxiranecarboxylic acid, 2-methyl-3-phenyl-, ethyl ester [ACD/Index Name]
41232-97-7 [RN]
BMK ethyl glycidate
Ethyl 2-methyl-3-phenyl-2-oxiranecarboxylate [ACD/IUPAC Name]
Ethyl methylphenylglycidate [Wiki]
Ethyl-2-methyl-3-phenyl-2-oxirancarboxylat [German] [ACD/IUPAC Name]
2-methyl-3-phenyl-2-oxiranecarboxylic acid, ethyl ester

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 273.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.2±3.0 kJ/mol
    Flash Point: 109.4±19.2 °C
    Index of Refraction: 1.525
    Molar Refractivity: 55.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.42
    ACD/KOC (pH 5.5): 482.90
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.42
    ACD/KOC (pH 7.4): 482.90
    Polar Surface Area: 39 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 181.0±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) =  3.00
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  279.16  (Adapted Stein & Brown method)
        Melting Pt (deg C):  67.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00236  (Modified Grain method)
        Subcooled liquid VP: 0.00586 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):  111.3
           log Kow used: 3.00 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  811.4 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.88E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.754E-006 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.00  (KowWin est)
      Log Kaw used:  -4.929  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.929
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4203
       Biowin2 (Non-Linear Model)     :   0.6913
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6848  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6208  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5930
       Biowin6 (MITI Non-Linear Model):   0.6550
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0574
     Ready Biodegradability Prediction:   NO
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.781 Pa (0.00586 mm Hg)
      Log Koa (Koawin est  ): 7.929
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.84E-006 
           Octanol/air (Koa) model:  2.08E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000139 
           Mackay model           :  0.000307 
           Octanol/air (Koa) model:  0.00166 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   7.5920 E-12 cm3/molecule-sec
          Half-Life =     1.409 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    16.906 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000223 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  73.94
          Log Koc:  1.869 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.301E-006  L/mol-sec
      Kb Half-Life at pH 8: 1.688E+004  years  
      Kb Half-Life at pH 7: 1.688E+005  years  
      Total Ka (acid-catalyzed) at 25 deg C :  1.072E-002  L/mol-sec [cis-isomer]
      Total Ka (acid-catalyzed) at 25 deg C :  2.512E-003  L/mol-sec [trans-isomer]
      Ka Half-Life at pH 7:      20.497  years    [cis-isomer]
      Ka Half-Life at pH 7:      87.436  years    [trans-isomer]
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.610 (BCF = 40.78)
           log Kow used: 3.00 (estimated)
     Volatilization from Water:
        Henry LC:  2.88E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       2921  hours   (121.7 days)
        Half-Life from Model Lake : 3.199E+004  hours   (1333 days)
     Removal In Wastewater Treatment:
        Total removal:               5.70  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.57  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       0.705           33.8         1000       
       Water     17.4            900          1000       
       Soil      81.5            1.8e+003     1000       
       Sediment  0.396           8.1e+003     0          
         Persistence Time: 1.19e+003 hr

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