ChemSpider 2D Image | (E)-ethyl methylphenylglycidate | C12H14O3

(E)-ethyl methylphenylglycidate

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID5361568
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3S)-3-Méthyl-3-phényl-2-oxiranecarboxylate d'éthyle [French] [ACD/IUPAC Name]
(E)-ethyl methylphenylglycidate
19464-92-7 [RN]
2-Oxiranecarboxylic acid, 3-methyl-3-phenyl-, ethyl ester, (2R,3S)- [ACD/Index Name]
Ethyl (2R,3S)-3-methyl-3-phenyl-2-oxiranecarboxylate [ACD/IUPAC Name]
Ethyl-(2R,3S)-3-methyl-3-phenyl-2-oxirancarboxylat [German] [ACD/IUPAC Name]
(2R,3S)-3-methyl-3-phenyl-2-oxiranecarboxylic acid ethyl ester
(2R,3S)-3-methyl-3-phenyl-oxirane-2-carboxylic acid ethyl ester
201-061-8 [EINECS]
77-83-8 [RN]
More...

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

4BS055AXH5 [DBID]
UNII:4BS055AXH5 [DBID]
UNII-4BS055AXH5 [DBID]
ZINC01641694 [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: 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):  0.00317  (Modified Grain method)
    BP  (exp database):  273.5 deg C
    Subcooled liquid VP: 0.00788 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:
       Epoxides
       Esters

 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]:  7.729E-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)    :   0.6152
   Biowin6 (MITI Non-Linear Model):   0.5620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0638
 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):  1.05 Pa (0.00788 mm Hg)
  Log Koa (Koawin est  ): 7.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-006 
       Octanol/air (Koa) model:  2.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000103 
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  0.00166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6902 E-12 cm3/molecule-sec
      Half-Life =     1.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000166 (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 :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  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       0.743           38.4         1000       
   Water     17.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.393           8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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