ChemSpider 2D Image | PMK ethyl glycidate | C13H14O5

PMK ethyl glycidate

  • Molecular FormulaC13H14O5
  • Average mass250.247 Da
  • Monoisotopic mass250.084122 Da
  • ChemSpider ID268960

More details:

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

28578-16-7 [RN]
2-Oxiranecarboxylic acid, 3-(1,3-benzodioxol-5-yl)-2-methyl-, ethyl ester [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-2-méthyl-2-oxiranecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-(1,3-benzodioxol-5-yl)-2-methyl-2-oxiranecarboxylate [ACD/IUPAC Name]
Ethyl 3-(2H-1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate
Ethyl-3-(1,3-benzodioxol-5-yl)-2-methyl-2-oxirancarboxylat [German] [ACD/IUPAC Name]
PMK ethyl glycidate
2-Oxiranecarboxylicacid, 3-(1,3-benzodioxol-5-yl)-2-methyl-, ethyl ester
3-(1,3-benzodioxol-5-yl)-2-methyl-2-oxiranecarboxylic acid, ethyl ester
3-(1,3-Benzodioxol-5-yl)-2-methyl-2-oxiranecarboxylicacid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC195099 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 327.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 143.0±27.9 °C
    Index of Refraction: 1.554
    Molar Refractivity: 61.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.55
    ACD/KOC (pH 5.5): 313.43
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.55
    ACD/KOC (pH 7.4): 313.43
    Polar Surface Area: 57 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 192.2±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000374 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):  870.7
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31454 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.129E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -5.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4234
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4844
   Biowin6 (MITI Non-Linear Model):   0.1803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5323
 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):  0.0499 Pa (0.000374 mm Hg)
  Log Koa (Koawin est  ): 7.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-005 
       Octanol/air (Koa) model:  5.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00217 
       Mackay model           :  0.00479 
       Octanol/air (Koa) model:  0.000427 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.7416 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.828 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

  Total Ka (acid-catalyzed) at 25 deg C :  8.230E-001  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.929E-001  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:      97.472  days     [cis-isomer]
  Ka Half-Life at pH 7:       1.138  years    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.592 (BCF = 3.906)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.725E+004  hours   (718.7 days)
    Half-Life from Model Lake : 1.883E+005  hours   (7846 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0448          0.7          1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 744 hr

    Click to predict properties on the Chemicalize site


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