ChemSpider 2D Image | 1,2,3,4,5-Pentafluoro-6-(fluoromethyl)benzene | C7H2F6

1,2,3,4,5-Pentafluoro-6-(fluoromethyl)benzene

  • Molecular FormulaC7H2F6
  • Average mass200.081 Da
  • Monoisotopic mass200.006073 Da
  • ChemSpider ID10325919

More details:

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

1,2,3,4,5-Pentafluor-6-(fluormethyl)benzol [German] [ACD/IUPAC Name]
1,2,3,4,5-Pentafluoro-6-(fluoromethyl)benzene [ACD/IUPAC Name]
1,2,3,4,5-Pentafluoro-6-(fluorométhyl)benzène [French] [ACD/IUPAC Name]
Benzene, 1,2,3,4,5-pentafluoro-6-(fluoromethyl)- [ACD/Index Name]
hexafluorotoluene

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

Density: 1.5±0.1 g/cm3
Boiling Point: 122.3±35.0 °C at 760 mmHg
Vapour Pressure: 16.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.5±3.0 kJ/mol
Flash Point: 27.8±17.9 °C
Index of Refraction: 1.389
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.03
ACD/KOC (pH 5.5): 572.72
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.03
ACD/KOC (pH 7.4): 572.72
Polar Surface Area: 0 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 22.9±3.0 dyne/cm
Molar Volume: 132.2±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  100.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  36  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  46.36
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.044E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  0.020  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.3977
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7223  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1655
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8287
 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):  4.56E+003 Pa (34.2 mm Hg)
  Log Koa (Koawin est  ): 3.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-010 
       Octanol/air (Koa) model:  7.08E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.38E-008 
       Mackay model           :  5.26E-008 
       Octanol/air (Koa) model:  5.66E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4085 E-12 cm3/molecule-sec
      Half-Life =    26.184 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.82E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6530
      Log Koc:  3.815 

 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 = 1.982 (BCF = 95.92)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.0256 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.476  hours
    Half-Life from Model Lake :      134.7  hours   (5.613 days)

 Removal In Wastewater Treatment:
    Total removal:              91.34  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     7.18  percent
    Total to Air:               84.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28.9            628          1000       
   Water     33.4            4.32e+003    1000       
   Soil      34.3            8.64e+003    1000       
   Sediment  3.43            3.89e+004    0          
     Persistence Time: 276 hr

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