Found 2825 results

Search term: MF = 'C_{17}H_{15}FO_{3}'
ChemSpider 2D Image | 2-(4-Ethylphenyl)-2-oxoethyl 4-fluorobenzoate | C17H15FO3

2-(4-Ethylphenyl)-2-oxoethyl 4-fluorobenzoate

  • Molecular FormulaC17H15FO3
  • Average mass286.298 Da
  • Monoisotopic mass286.100525 Da
  • ChemSpider ID789856

More details:

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

2-(4-Ethylphenyl)-2-oxoethyl 4-fluorobenzoate [ACD/IUPAC Name]
2-(4-Ethylphenyl)-2-oxoethyl-4-fluorbenzoat [German] [ACD/IUPAC Name]
4-Fluorobenzoate de 2-(4-éthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-fluoro-, 2-(4-ethylphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-ethylphenyl)-2-oxoethyl] 4-fluorobenzoate
4-Fluoro-benzoic acid 2-(4-ethyl-phenyl)-2-oxo-ethyl ester
524042-93-1 [RN]
AC1LIEHK
AGN-PC-0JXUNY
AKOS003647011
More...

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

AK-918/41945444 [DBID]
ZINC00482472 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 440.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 212.5±20.8 °C
    Index of Refraction: 1.555
    Molar Refractivity: 77.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 612.90
    ACD/KOC (pH 5.5): 3442.04
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 612.90
    ACD/KOC (pH 7.4): 3442.04
    Polar Surface Area: 43 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 240.3±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-006  (Modified Grain method)
    Subcooled liquid VP: 3.37E-005 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):  6.777
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-008  atm-m3/mole
   Group Method:   5.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -5.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0369
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2024  (months      )
   Biowin4 (Primary Survey Model) :   3.5863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3991
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3228
 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):  0.00449 Pa (3.37E-005 mm Hg)
  Log Koa (Koawin est  ): 9.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000668 
       Octanol/air (Koa) model:  0.000871 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0235 
       Mackay model           :  0.0507 
       Octanol/air (Koa) model:  0.0651 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4284 E-12 cm3/molecule-sec
      Half-Life =     1.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2725
      Log Koc:  3.435 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.343E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.616  days   
  Kb Half-Life at pH 7:      96.157  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.469 (BCF = 29.46)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.769E+004  hours   (737.2 days)
    Half-Life from Model Lake : 1.931E+005  hours   (8048 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.183           34.6         1000       
   Water     10              1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  2.41            1.3e+004     0          
     Persistence Time: 2.41e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement