ChemSpider 2D Image | (1E)-1-Bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)-1-hexene | C8H2BrF13

(1E)-1-Bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)-1-hexene

  • Molecular FormulaC8H2BrF13
  • Average mass424.985 Da
  • Monoisotopic mass423.913208 Da
  • ChemSpider ID4643085

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-Brom-4,4,5,5,6,6,6-heptafluor-3,3-bis(trifluormethyl)-1-hexen [German] [ACD/IUPAC Name]
(1E)-1-Bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)-1-hexene [ACD/IUPAC Name]
(1E)-1-Bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluorométhyl)-1-hexène [French] [ACD/IUPAC Name]
(1E)-1-Bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
128454-94-4 [RN]
1-Hexene, 1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)-, (1E)- [ACD/Index Name]
(E)-1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
(trifluoromethyl)hexene
(Z)-1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
1-Bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point: 120.2±40.0 °C at 760 mmHg
    Vapour Pressure: 18.5±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 34.3±3.0 kJ/mol
    Flash Point: 26.5±27.3 °C
    Index of Refraction: 1.331
    Molar Refractivity: 48.8±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.72
    ACD/LogD (pH 5.5): 6.20
    ACD/BCF (pH 5.5): 30529.81
    ACD/KOC (pH 5.5): 56461.18
    ACD/LogD (pH 7.4): 6.20
    ACD/BCF (pH 7.4): 30529.81
    ACD/KOC (pH 7.4): 56461.18
    Polar Surface Area: 0 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 17.0±3.0 dyne/cm
    Molar Volume: 238.5±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.006281
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00069053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E+002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.813E+003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  4.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6140
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.1137  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9864  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0143
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0454
 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):  3.99E+003 Pa (29.9 mm Hg)
  Log Koa (Koawin est  ): 2.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-010 
       Octanol/air (Koa) model:  2.99E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.72E-008 
       Mackay model           :  6.02E-008 
       Octanol/air (Koa) model:  2.39E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6640 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  16.6400 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    8.753 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    7.713 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.012250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    93.551 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    46.775 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.37E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.75E+005
      Log Koc:  5.574 

 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 = 4.288 (BCF = 1.942e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  608 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.104  hours
    Half-Life from Model Lake :      195.8  hours   (8.159 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    59.41  percent
    Total to Air:               40.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.325           17.4         1000       
   Water     1.83            4.32e+003    1000       
   Soil      0.103           8.64e+003    1000       
   Sediment  97.7            3.89e+004    0          
     Persistence Time: 4.54e+003 hr

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