ChemSpider 2D Image | 3,5-Bis(trifluoromethyl)fluorobenzene | C8H3F7

3,5-Bis(trifluoromethyl)fluorobenzene

  • Molecular FormulaC8H3F7
  • Average mass232.098 Da
  • Monoisotopic mass232.012299 Da
  • ChemSpider ID227213

More details:

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

1-Fluor-3,5-bis(trifluormethyl)benzol [German] [ACD/IUPAC Name]
1-Fluoro-3,5-bis(trifluoromethyl)benzene [ACD/IUPAC Name]
1-Fluoro-3,5-bis(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
3,5-Bis(trifluoromethyl)fluorobenzene
35564-19-3 [RN]
Benzene, 1-fluoro-3,5-bis(trifluoromethyl)- [ACD/Index Name]
m-Xylene, α,α,α,α',α',α',5-heptafluoro-
[35564-19-3] [RN]
1,3-bis(trifluoromethyl)-5-fluorobenzene
1-ethynyl-4-heptoxybenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC88298 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 99.8±35.0 °C at 760 mmHg
    Vapour Pressure: 43.4±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 32.5±3.0 kJ/mol
    Flash Point: 17.8±17.7 °C
    Index of Refraction: 1.368
    Molar Refractivity: 36.2±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 369.64
    ACD/KOC (pH 5.5): 2396.76
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 369.64
    ACD/KOC (pH 7.4): 2396.76
    Polar Surface Area: 0 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 17.5±3.0 dyne/cm
    Molar Volume: 160.7±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  110.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.995
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.979E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  1.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2138
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2534  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9775  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1679
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  2.95E+003 Pa (22.1 mm Hg)
  Log Koa (Koawin est  ): 2.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-009 
       Octanol/air (Koa) model:  1.67E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-008 
       Mackay model           :  8.14E-008 
       Octanol/air (Koa) model:  1.33E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0559 E-12 cm3/molecule-sec
      Half-Life =   191.232 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.91E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.365E+004
      Log Koc:  4.135 

 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 = 2.472 (BCF = 296.4)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.475 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.556  hours
    Half-Life from Model Lake :      144.7  hours   (6.03 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.54  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    20.78  percent
    Total to Air:               78.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       34.3            4.59e+003    1000       
   Water     35.7            4.32e+003    1000       
   Soil      9.02            8.64e+003    1000       
   Sediment  21              3.89e+004    0          
     Persistence Time: 255 hr

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