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ChemSpider 2D Image | Ethyl 2-[3-(4-fluorophenyl)propyl]-2-oxiranecarboxylate | C14H17FO3

Ethyl 2-[3-(4-fluorophenyl)propyl]-2-oxiranecarboxylate

  • Molecular FormulaC14H17FO3
  • Average mass252.281 Da
  • Monoisotopic mass252.116180 Da
  • ChemSpider ID48978

More details:

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

2-[3-(4-Fluorophényl)propyl]-2-oxiranecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Oxiranecarboxylic acid, 2-[3-(4-fluorophenyl)propyl]-, ethyl ester [ACD/Index Name]
Ethyl 2-[3-(4-fluorophenyl)propyl]-2-oxiranecarboxylate [ACD/IUPAC Name]
Ethyl-2-[3-(4-fluorphenyl)propyl]-2-oxirancarboxylat [German] [ACD/IUPAC Name]
2-(3-(p-Fluorophenyl)propyl)glycidic acid ethyl ester
2-[3-(4-Fluoro-phenyl)-propyl]-oxirane-2-carboxylic acid ethyl ester
78573-73-6 [RN]
Ethyl 2-(3-(4-fluorophenyl)propyl)oxirane-2-carboxylate
ethyl 2-[3-(4-fluorophenyl)propyl]oxirane-2-carboxylate
ethyl2-[3-(4-fluorophenyl)propyl]oxirane-2-carboxylate
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 316.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 140.3±17.2 °C
Index of Refraction: 1.512
Molar Refractivity: 64.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.98
ACD/KOC (pH 5.5): 933.28
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.98
ACD/KOC (pH 7.4): 933.28
Polar Surface Area: 39 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 215.8±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000294  (Modified Grain method)
    Subcooled liquid VP: 0.00114 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):  5.321
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.834E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -4.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4850
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0793  (months      )
   Biowin4 (Primary Survey Model) :   3.4945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5373
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2087
 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):  0.152 Pa (0.00114 mm Hg)
  Log Koa (Koawin est  ): 8.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-005 
       Octanol/air (Koa) model:  0.000184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000712 
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  0.0145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6189 E-12 cm3/molecule-sec
      Half-Life =     0.921 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  452.1
      Log Koc:  2.655 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.125E-004  L/mol-sec
  Kb Half-Life at pH 8:     103.346  years  
  Kb Half-Life at pH 7:    1033.456  years  

  Total Ka (acid-catalyzed) at 25 deg C :  2.404E-006  L/mol-sec
  Ka Half-Life at pH 7: 9.137E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.578 (BCF = 378.1)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1570  hours   (65.41 days)
    Half-Life from Model Lake : 1.726E+004  hours   (719.1 days)

 Removal In Wastewater Treatment:
    Total removal:              43.13  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.39            22.1         1000       
   Water     12.1            1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  6.78            1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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