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

2-(3,4-Dimethylphenyl)-2-oxoethyl 4-fluorobenzoate

  • Molecular FormulaC17H15FO3
  • Average mass286.298 Da
  • Monoisotopic mass286.100525 Da
  • ChemSpider ID770727

More details:

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

2-(3,4-Dimethylphenyl)-2-oxoethyl 4-fluorobenzoate [ACD/IUPAC Name]
2-(3,4-Dimethylphenyl)-2-oxoethyl-4-fluorbenzoat [German] [ACD/IUPAC Name]
4-Fluorobenzoate de 2-(3,4-diméthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-fluoro-, 2-(3,4-dimethylphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-fluorobenzoate
313394-87-5 [RN]
4-Fluoro-benzoic acid 2-(3,4-dimethyl-phenyl)-2-oxo-ethyl ester
AC1LH64N
AGN-PC-0JXIRP
AKOS003647792
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12623017 [DBID]
ZINC00453383 [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: 445.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 215.4±22.2 °C
    Index of Refraction: 1.557
    Molar Refractivity: 77.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 746.96
    ACD/KOC (pH 5.5): 3965.58
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 746.96
    ACD/KOC (pH 7.4): 3965.58
    Polar Surface Area: 43 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 240.0±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-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):  6.068
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-008  atm-m3/mole
   Group Method:   3.79E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.018E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -5.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0916
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1276  (months      )
   Biowin4 (Primary Survey Model) :   3.5178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5291
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7695
 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  ): 9.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000668 
       Octanol/air (Koa) model:  0.00118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0235 
       Mackay model           :  0.0507 
       Octanol/air (Koa) model:  0.0861 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8706 E-12 cm3/molecule-sec
      Half-Life =     1.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.308 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    :  2332
      Log Koc:  3.368 

 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 = 1.513 (BCF = 32.55)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.131E+004  hours   (887.8 days)
    Half-Life from Model Lake : 2.326E+005  hours   (9691 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.158           32.6         1000       
   Water     9.79            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  2.66            1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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