ChemSpider 2D Image | Bis(2-fluorophenyl)methanone | C13H8F2O

Bis(2-fluorophenyl)methanone

  • Molecular FormulaC13H8F2O
  • Average mass218.199 Da
  • Monoisotopic mass218.054321 Da
  • ChemSpider ID60968

More details:






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

342-23-4 [RN]
Bis(2-fluorophenyl)methanone [ACD/IUPAC Name]
Bis(2-fluorophényl)méthanone [French] [ACD/IUPAC Name]
Bis(2-fluorphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, bis(2-fluorophenyl)- [ACD/Index Name]
2,2'-difluorobenzophenone
206-439-6 [EINECS]
bis(2-​fluorophenyl)​methanone
bis(fluorophenyl)methanone
BS-16570
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 331.2±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 127.0±17.9 °C
    Index of Refraction: 1.550
    Molar Refractivity: 56.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 82.22
    ACD/KOC (pH 5.5): 817.28
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 82.22
    ACD/KOC (pH 7.4): 817.28
    Polar Surface Area: 17 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 176.0±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) =  3.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  292.62  (Adapted Stein & Brown method)
        Melting Pt (deg C):  74.65  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000977  (Modified Grain method)
        Subcooled liquid VP: 0.00289 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):  32.84
           log Kow used: 3.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  123.74 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.64E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.541E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.55  (KowWin est)
      Log Kaw used:  -3.967  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.517
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.9695
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8806  (months      )
       Biowin4 (Primary Survey Model) :   3.5376  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2812
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3192
     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):  0.385 Pa (0.00289 mm Hg)
      Log Koa (Koawin est  ): 7.517
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.79E-006 
           Octanol/air (Koa) model:  8.07E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000281 
           Mackay model           :  0.000622 
           Octanol/air (Koa) model:  0.000645 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   4.4530 E-12 cm3/molecule-sec
          Half-Life =     2.402 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.824 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000452 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2945
          Log Koc:  3.469 
    
     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 = 1.192 (BCF = 15.56)
           log Kow used: 3.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      329.1  hours   (13.71 days)
        Half-Life from Model Lake :       3714  hours   (154.8 days)
    
     Removal In Wastewater Treatment:
        Total removal:              14.34  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    14.02  percent
        Total to Air:                0.13  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.875           57.6         1000       
       Water     14              1.44e+003    1000       
       Soil      83.8            2.88e+003    1000       
       Sediment  1.37            1.3e+004     0          
         Persistence Time: 1.66e+003 hr
    
    
    
    
                        

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