ChemSpider 2D Image | Benzophenone, 2,3'-difluoro- | C13H8F2O

Benzophenone, 2,3'-difluoro-

  • Molecular FormulaC13H8F2O
  • Average mass218.199 Da
  • Monoisotopic mass218.054321 Da
  • ChemSpider ID126632

More details:






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

(2-Fluorophenyl)(3-fluorophenyl)methanone [ACD/IUPAC Name]
(2-Fluorophényl)(3-fluorophényl)méthanone [French] [ACD/IUPAC Name]
(2-Fluorphenyl)(3-fluorphenyl)methanon [German] [ACD/IUPAC Name]
58139-11-0 [RN]
Benzophenone, 2,3'-difluoro-
Benzophenone, 2,3'-difluoro-,
Methanone, (2-fluorophenyl)(3-fluorophenyl)- [ACD/Index Name]
(2-fluorophenyl)-(3-fluorophenyl)methanone
(3-fluoro-phenyl)-(2-fluoro-phenyl)-methanone
2,3'-DIFLUOROBENZOPHE
More...

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

MFCD00017914 [DBID]
ZINC00395227 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      176-178 ° / 16 mm (336.3593-339.0088 °C / 760 mmHg) Matrix Scientific
      176-178 °C / 16 mm (336.3593-339.0088 °C / 760 mmHg) Matrix Scientific 006467
      142-143 °C / 3 mmHg (353.9321-355.3969 °C / 760 mmHg) SynQuest 8284,
      142-143 °C / 3 mmHg (353.9321-355.3969 °C / 760 mmHg) SynQuest 8284, 2617-3-41
      331.2 °C Chemenu CM153234
  • Miscellaneous

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: 2.66
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.19
ACD/KOC (pH 5.5): 880.10
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.19
ACD/KOC (pH 7.4): 880.10
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 =   3.2560 E-12 cm3/molecule-sec
      Half-Life =     3.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.420 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    :  2885
      Log Koc:  3.460 

 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       1.01            78.8         1000       
   Water     13.9            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 1.67e+003 hr




                    

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