ChemSpider 2D Image | 1,2-Bis(4-fluorophenyl)ethanone | C14H10F2O

1,2-Bis(4-fluorophenyl)ethanone

  • Molecular FormulaC14H10F2O
  • Average mass232.225 Da
  • Monoisotopic mass232.069977 Da
  • ChemSpider ID2029797

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

1,2-bis(4-fluorophenyl)ethan-1-one
1,2-Bis(4-fluorophenyl)ethanone [ACD/IUPAC Name]
1,2-BIS-(4-FLUOROPHENYL)ETHANONE
1,2-Bis(4-fluorophényl)éthanone [French] [ACD/IUPAC Name]
1,2-Bis(4-fluorphenyl)ethanon [German] [ACD/IUPAC Name]
366-68-7 [RN]
Ethanone, 1,2-bis(4-fluorophenyl)- [ACD/Index Name]
[366-68-7] [RN]
1,2-Bis(4-fluorophenyl)-1-ethanone
1,2-Bis(4-Fluorophenyl)ethanone (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02169430 [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: 337.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.1±3.0 kJ/mol
    Flash Point: 129.4±16.5 °C
    Index of Refraction: 1.552
    Molar Refractivity: 60.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 172.54
    ACD/KOC (pH 5.5): 1389.20
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 172.54
    ACD/KOC (pH 7.4): 1389.20
    Polar Surface Area: 17 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 190.1±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000356  (Modified Grain method)
    Subcooled liquid VP: 0.00132 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):  17.43
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.241E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -4.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9215
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7748  (months      )
   Biowin4 (Primary Survey Model) :   3.4489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1838
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4410
 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):  0.176 Pa (0.00132 mm Hg)
  Log Koa (Koawin est  ): 8.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  3.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000615 
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.00267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9026 E-12 cm3/molecule-sec
      Half-Life =     1.812 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5106
      Log Koc:  3.708 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.372 (BCF = 23.57)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      827.7  hours   (34.49 days)
    Half-Life from Model Lake :       9157  hours   (381.5 days)

 Removal In Wastewater Treatment:
    Total removal:              21.16  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.86  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.667           43.5         1000       
   Water     13.2            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  2.31            1.3e+004     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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