ChemSpider 2D Image | Ethyl 3-p-tolyloxirane-2-carboxylate | C12H14O3

Ethyl 3-p-tolyloxirane-2-carboxylate

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID93613

More details:

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

175550 [Beilstein]
258-180-3 [EINECS]
2-Oxiranecarboxylic acid, 3-(4-methylphenyl)-, ethyl ester [ACD/Index Name]
3-(4-Méthylphényl)-2-oxiranecarboxylate d'éthyle [French] [ACD/IUPAC Name]
52788-71-3 [RN]
Ethyl 3-(4-methylphenyl)-2-oxiranecarboxylate [ACD/IUPAC Name]
Ethyl 3-(4-methylphenyl)glycidate
Ethyl 3-(4-methylphenyl)oxirane-2-carboxylate [ACD/IUPAC Name]
Ethyl 3-p-tolyloxirane-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-(4-methylphenyl)-2-oxirancarboxylat [German] [ACD/IUPAC Name]
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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: 291.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 117.7±20.5 °C
Index of Refraction: 1.535
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.27
ACD/KOC (pH 5.5): 390.22
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.27
ACD/KOC (pH 7.4): 390.22
Polar Surface Area: 39 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 178.9±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00165  (Modified Grain method)
    Subcooled liquid VP: 0.00379 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):  92.54
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  567.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.839E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -5.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5308
   Biowin2 (Non-Linear Model)     :   0.7871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5706
   Biowin6 (MITI Non-Linear Model):   0.5696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0161
 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):  0.505 Pa (0.00379 mm Hg)
  Log Koa (Koawin est  ): 8.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E-006 
       Octanol/air (Koa) model:  3.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000214 
       Mackay model           :  0.000475 
       Octanol/air (Koa) model:  0.00245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3045 E-12 cm3/molecule-sec
      Half-Life =     1.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.45
      Log Koc:  1.889 

 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 :  9.913E-006  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  2.324E-006  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7: 2.216E+004  years    [cis-isomer]
  Ka Half-Life at pH 7: 9.451E+004  years    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.683 (BCF = 48.16)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3505  hours   (146 days)
    Half-Life from Model Lake : 3.836E+004  hours   (1598 days)

 Removal In Wastewater Treatment:
    Total removal:               6.54  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.4             30.9         1000       
   Water     22.1            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.437           3.24e+003    0          
     Persistence Time: 546 hr

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