ChemSpider 2D Image | Ethyl 4-biphenylyl(difluoro)acetate | C16H14F2O2

Ethyl 4-biphenylyl(difluoro)acetate

  • Molecular FormulaC16H14F2O2
  • Average mass276.278 Da
  • Monoisotopic mass276.096191 Da
  • ChemSpider ID10326299

More details:

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

[1,1'-Biphenyl]-4-acetic acid, α,α-difluoro-, ethyl ester [ACD/Index Name]
4-Biphénylyl(difluoro)acétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-biphenylyl(difluoro)acetate [ACD/IUPAC Name]
Ethyl-4-biphenylyl(difluor)acetat [German] [ACD/IUPAC Name]
73789-98-7 [RN]
Ethyl 2-(4-Biphenylyl)-2,2-difluoroacetate
ethyl 2,2-difluoro-2-(4-phenylphenyl)acetate
ethyl 2-{[1,1'-biphenyl]-4-yl}-2,2-difluoroacetate
Ethyl2-(4-Biphenylyl)-2,2-difluoroacetate
MFCD26728234

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

    Density: 1.2±0.0 g/cm3
    Boiling Point: 357.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±0.0 kJ/mol
    Flash Point: 164.0±0.0 °C
    Index of Refraction: 1.517
    Molar Refractivity: 71.3±0.0 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2897.78
    ACD/KOC (pH 5.5): 10465.06
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2897.78
    ACD/KOC (pH 7.4): 10465.06
    Polar Surface Area: 26 Å2
    Polarizability: 28.3±0.0 10-24cm3
    Surface Tension: 34.7±0.0 dyne/cm
    Molar Volume: 235.8±0.0 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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  1.31
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.826E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -3.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7344
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4601
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0206
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 8.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  6.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.0054 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3655 E-12 cm3/molecule-sec
      Half-Life =     1.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.477E+004
      Log Koc:  4.394 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.644E+003  L/mol-sec
  Kb Half-Life at pH 8:       7.028  minutes
  Kb Half-Life at pH 7:       1.171  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.004 (BCF = 1010)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      172.1  hours   (7.172 days)
    Half-Life from Model Lake :       2017  hours   (84.05 days)

 Removal In Wastewater Treatment:
    Total removal:              70.82  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.11  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.771           30.7         1000       
   Water     13              900          1000       
   Soil      66.7            1.8e+003     1000       
   Sediment  19.5            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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