ChemSpider 2D Image | 1H,1H,2H,2H-PERFLUOROHEXYL BROMIDE | C6H4BrF9

1H,1H,2H,2H-PERFLUOROHEXYL BROMIDE

  • Molecular FormulaC6H4BrF9
  • Average mass326.986 Da
  • Monoisotopic mass325.935272 Da
  • ChemSpider ID2018020

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

1H,1H,2H,2H-PERFLUOROHEXYL BROMIDE
38436-14-5 [RN]
6-Brom-1,1,1,2,2,3,3,4,4-nonafluorhexan [German] [ACD/IUPAC Name]
6-Bromo-1,1,1,2,2,3,3,4,4-nonafluorohexane [ACD/IUPAC Name]
6-Bromo-1,1,1,2,2,3,3,4,4-nonafluorohexane [French] [ACD/IUPAC Name]
Hexane, 6-bromo-1,1,1,2,2,3,3,4,4-nonafluoro- [ACD/Index Name]
[38436-14-5] [RN]
1-Bromo-1H,1H,2H,2H-perfluorohexane
1-Bromo-2-(perfluorobutyl)ethane
1-Bromo-3,3,4,4,5,5,6,6,6-nonafluorohexane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00077576 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 128.1±8.0 °C at 760 mmHg
    Vapour Pressure: 13.1±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 35.1±3.0 kJ/mol
    Flash Point: 31.3±18.4 °C
    Index of Refraction: 1.331
    Molar Refractivity: 38.9±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 856.18
    ACD/KOC (pH 5.5): 4372.52
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 856.18
    ACD/KOC (pH 7.4): 4372.52
    Polar Surface Area: 0 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 17.6±3.0 dyne/cm
    Molar Volume: 190.0±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  90.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  63  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03272
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E+001  atm-m3/mole
   Group Method:   2.74E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.284E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  2.845  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5265
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3562  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6766  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2942
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2445
 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):  8.08E+003 Pa (60.6 mm Hg)
  Log Koa (Koawin est  ): 2.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-010 
       Octanol/air (Koa) model:  1.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-008 
       Mackay model           :  2.97E-008 
       Octanol/air (Koa) model:  8.28E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3294 E-12 cm3/molecule-sec
      Half-Life =    32.471 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.16E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.757E+004
      Log Koc:  4.245 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.046E-005  L/mol-sec
  Kb Half-Life at pH 8:     363.239  years  
  Kb Half-Life at pH 7:    3632.389  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.514 (BCF = 3263)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  27.4 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.845  hours
    Half-Life from Model Lake :      171.8  hours   (7.156 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.99  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    55.21  percent
    Total to Air:               44.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.86            779          1000       
   Water     6.67            4.32e+003    1000       
   Soil      0.701           8.64e+003    1000       
   Sediment  86.8            3.89e+004    0          
     Persistence Time: 1.33e+003 hr

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