ChemSpider 2D Image | 2,6-Difluorobenzophenone | C13H8F2O

2,6-Difluorobenzophenone

  • Molecular FormulaC13H8F2O
  • Average mass218.199 Da
  • Monoisotopic mass218.054321 Da
  • ChemSpider ID91229

More details:

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

(2,6-Difluorophenyl)(phenyl)methanone [ACD/IUPAC Name]
(2,6-Difluorophényl)(phényl)méthanone [French] [ACD/IUPAC Name]
(2,6-Difluorphenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
2,6-Difluorobenzophenone [ACD/IUPAC Name]
2,6-Difluorophenyl phenyl ketone
2266589 [Beilstein]
261-650-0 [EINECS]
59189-51-4 [RN]
FR CF BVR [WLN]
Methanone, (2,6-difluorophenyl)phenyl- [ACD/Index Name]
More...

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

264350_ALDRICH [DBID]
MFCD00009895 [DBID] [MDL number]
ZINC00156290 [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: 331.2±32.0 °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±19.3 °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: 2.48
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.97
ACD/KOC (pH 5.5): 939.97
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.97
ACD/KOC (pH 7.4): 939.97
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)         :  -0.8414
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9026  (months      )
   Biowin4 (Primary Survey Model) :   3.5425  (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): -0.1011
 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 =   4.5664 E-12 cm3/molecule-sec
      Half-Life =     2.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.108 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       0.864           56.2         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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