ChemSpider 2D Image | 2,4,4'-Trifluorobenzophenone | C13H7F3O

2,4,4'-Trifluorobenzophenone

  • Molecular FormulaC13H7F3O
  • Average mass236.189 Da
  • Monoisotopic mass236.044907 Da
  • ChemSpider ID14563432

More details:

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

(2,4-Difluorophenyl)(4-fluorophenyl)methanone [ACD/IUPAC Name]
(2,4-Difluorophényl)(4-fluorophényl)méthanone [French] [ACD/IUPAC Name]
(2,4-Difluorphenyl)(4-fluorphenyl)methanon [German] [ACD/IUPAC Name]
2,4,4'-Trifluorobenzophenone [ACD/IUPAC Name]
80512-44-3 [RN]
FR DVR BF DF [WLN]
Methanone, (2,4-difluorophenyl)(4-fluorophenyl)- [ACD/Index Name]
(2,4-Difluoro-phenyl)-(4-fluoro-phenyl)-methanone
20067313 [PubChem]
MFCD11210371 [MDL number]

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

D38JC45754 [DBID]
UNII:D38JC45754 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 331.3±42.0 °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: 150.1±19.4 °C
    Index of Refraction: 1.534
    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: 3.29
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 146.85
    ACD/KOC (pH 5.5): 1237.81
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 146.85
    ACD/KOC (pH 7.4): 1237.81
    Polar Surface Area: 17 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 180.2±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00125  (Modified Grain method)
    Subcooled liquid VP: 0.00347 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):  17.73
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.191E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -3.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7880
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4339  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2369
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2238
 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):  0.463 Pa (0.00347 mm Hg)
  Log Koa (Koawin est  ): 7.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-006 
       Octanol/air (Koa) model:  1.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000234 
       Mackay model           :  0.000518 
       Octanol/air (Koa) model:  0.000872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0154 E-12 cm3/molecule-sec
      Half-Life =     2.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4673
      Log Koc:  3.670 

 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 = 1.346 (BCF = 22.19)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      292.8  hours   (12.2 days)
    Half-Life from Model Lake :       3323  hours   (138.4 days)

 Removal In Wastewater Treatment:
    Total removal:              20.20  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.82  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.317           51.2         1000       
   Water     6.83            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  1.49            3.89e+004    0          
     Persistence Time: 4.39e+003 hr

    Click to predict properties on the Chemicalize site


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