ChemSpider 2D Image | Ethyl (2'-fluoro-4-biphenylyl)acetate | C16H15FO2

Ethyl (2'-fluoro-4-biphenylyl)acetate

  • Molecular FormulaC16H15FO2
  • Average mass258.288 Da
  • Monoisotopic mass258.105621 Da
  • ChemSpider ID15446155

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

(2'-Fluoro-4-biphénylyl)acétate d'éthyle [French] [ACD/IUPAC Name]
[1,1'-Biphenyl]-4-acetic acid, 2'-fluoro-, ethyl ester [ACD/Index Name]
Ethyl (2'-fluoro-4-biphenylyl)acetate [ACD/IUPAC Name]
Ethyl-(2'-fluor-4-biphenylyl)acetat [German] [ACD/IUPAC Name]
[5002-30-2] [RN]
5002-30-2 [RN]
9-methyl-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnoline
Ethyl (2'-fluoro[1,1'-biphenyl]-4-yl)acetate
Ethyl 2-(2'-fluoro-[1,1'-biphenyl]-4-yl)acetate
'Ethyl 2-(2''-fluoro-[1,1''-biphenyl]-4-yl)acetate'
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 351.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.6±3.0 kJ/mol
    Flash Point: 160.9±19.4 °C
    Index of Refraction: 1.538
    Molar Refractivity: 71.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 731.08
    ACD/KOC (pH 5.5): 3905.05
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 731.08
    ACD/KOC (pH 7.4): 3905.05
    Polar Surface Area: 26 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 228.2±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  2.842
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.997E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -4.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0434
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3647
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0691
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 8.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.000124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.00981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2700 E-12 cm3/molecule-sec
      Half-Life =     1.706 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.614E+004
      Log Koc:  4.208 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.793 (BCF = 620.9)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      561.7  hours   (23.41 days)
    Half-Life from Model Lake :       6263  hours   (260.9 days)

 Removal In Wastewater Treatment:
    Total removal:              58.14  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.57  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.915           40.9         1000       
   Water     14.5            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  11.9            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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