ChemSpider 2D Image | 5,6,7,8-Tetrafluorobenzo-1,4-dioxane | C8H4F4O2

5,6,7,8-Tetrafluorobenzo-1,4-dioxane

  • Molecular FormulaC8H4F4O2
  • Average mass208.110 Da
  • Monoisotopic mass208.014740 Da
  • ChemSpider ID2056900

More details:

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

1,4-Benzodioxin, 5,6,7,8-tetrafluoro-2,3-dihydro- [ACD/Index Name]
1743-87-9 [RN]
5,6,7,8-Tetrafluor-2,3-dihydro-1,4-benzodioxin [German] [ACD/IUPAC Name]
5,6,7,8-Tetrafluoro-2,3-dihydro-1,4-benzodioxin
5,6,7,8-Tetrafluoro-2,3-dihydro-1,4-benzodioxine [ACD/IUPAC Name]
5,6,7,8-Tétrafluoro-2,3-dihydro-1,4-benzodioxine [French] [ACD/IUPAC Name]
5,6,7,8-TETRAFLUORO-2,3-DIHYDRO-BENZO(1,4)DIOXINE
5,6,7,8-Tetrafluoro-2,3-dihydrobenzo[b][1,4]dioxine
5,6,7,8-Tetrafluorobenzo-1,4-dioxane
T66 BO EOT&J GF HF IF JF [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00229993 [DBID]
ZINC04533117 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 187.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.6±3.0 kJ/mol
    Flash Point: 73.7±23.2 °C
    Index of Refraction: 1.460
    Molar Refractivity: 37.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.20
    ACD/KOC (pH 5.5): 417.81
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.20
    ACD/KOC (pH 7.4): 417.81
    Polar Surface Area: 18 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 135.2±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.31  (Modified Grain method)
    Subcooled liquid VP: 0.332 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):  7105
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1061e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.195E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -0.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0463
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2049
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0816
 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):  44.3 Pa (0.332 mm Hg)
  Log Koa (Koawin est  ): 1.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E-008 
       Octanol/air (Koa) model:  1.82E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.45E-006 
       Mackay model           :  5.42E-006 
       Octanol/air (Koa) model:  1.45E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3670 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.529 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.268000 E-17 cm3/molecule-sec
      Half-Life =     0.351 Days (at 7E11 mol/cm3)
      Half-Life =      8.416 Hrs
   Fraction sorbed to airborne particulates (phi): 3.93E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.61
      Log Koc:  1.134 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.00251 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.809  hours
    Half-Life from Model Lake :      140.7  hours   (5.862 days)

 Removal In Wastewater Treatment:
    Total removal:              50.82  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.02  percent
    Total to Air:               49.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.39            3.84         1000       
   Water     83.3            900          1000       
   Soil      12.2            1.8e+003     1000       
   Sediment  0.172           8.1e+003     0          
     Persistence Time: 101 hr

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