ChemSpider 2D Image | 4-Cyano-3-fluorophenyl 4-ethylbenzoate | C16H12FNO2

4-Cyano-3-fluorophenyl 4-ethylbenzoate

  • Molecular FormulaC16H12FNO2
  • Average mass269.270 Da
  • Monoisotopic mass269.085205 Da
  • ChemSpider ID10686881

More details:

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

3-fluoro-4-cyanophenyl-4'-ethylbenzoate
4-Cyan-3-fluorphenyl-4-ethylbenzoat [German] [ACD/IUPAC Name]
4-Cyano-3-fluorophenyl 4-ethylbenzoate [ACD/IUPAC Name]
4-Éthylbenzoate de 4-cyano-3-fluorophényle [French] [ACD/IUPAC Name]
86776-50-3 [RN]
Benzoic acid, 4-ethyl-, 4-cyano-3-fluorophenyl ester [ACD/Index Name]
(4-cyano-3-fluorophenyl) 4-ethylbenzoate
(S)-ethyl 2-amino-4-fluoro-4-methylpentanoate
2-(4-cyano-3-fluorophenyl)-4-ethylbenzoate
3-Fluoro-4-cyanophenyl 4-ethylbenzoate
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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: 414.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 204.6±28.7 °C
    Index of Refraction: 1.578
    Molar Refractivity: 71.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1328.59
    ACD/KOC (pH 5.5): 5988.54
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1328.59
    ACD/KOC (pH 7.4): 5988.54
    Polar Surface Area: 50 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 50.1±5.0 dyne/cm
    Molar Volume: 216.7±5.0 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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-006  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  5.363
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.975E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -5.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3452
   Biowin2 (Non-Linear Model)     :   0.1144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1801  (months      )
   Biowin4 (Primary Survey Model) :   3.5679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3460
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1386
 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):  0.00428 Pa (3.21E-005 mm Hg)
  Log Koa (Koawin est  ): 8.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000701 
       Octanol/air (Koa) model:  0.000191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0247 
       Mackay model           :  0.0531 
       Octanol/air (Koa) model:  0.0151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9628 E-12 cm3/molecule-sec
      Half-Life =     1.794 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5189
      Log Koc:  3.715 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.942E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.035  days   
  Kb Half-Life at pH 7:      20.351  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.250 (BCF = 177.7)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4534  hours   (188.9 days)
    Half-Life from Model Lake : 4.959E+004  hours   (2066 days)

 Removal In Wastewater Treatment:
    Total removal:              22.96  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  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       0.413           43.1         1000       
   Water     11.5            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  2.27            1.3e+004     0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


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