ChemSpider 2D Image | perfluorohexylbromide | C6BrF13

perfluorohexylbromide

  • Molecular FormulaC6BrF13
  • Average mass398.947 Da
  • Monoisotopic mass397.897583 Da
  • ChemSpider ID83733

More details:

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

1-Brom-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorhexan [German] [ACD/IUPAC Name]
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane [ACD/IUPAC Name]
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,6-tridécafluorohexane [French] [ACD/IUPAC Name]
1-Bromoperfluorohexane
1-Bromotridecafluorohexane
206-391-6 [EINECS]
335-56-8 [RN]
Hexane, 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro- [ACD/Index Name]
Perfluorohexyl bromide
perfluorohexylbromide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00042349 [DBID]
446882_ALDRICH [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 98.4±8.0 °C at 760 mmHg
Vapour Pressure: 45.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.4±3.0 kJ/mol
Flash Point: 13.3±18.4 °C
Index of Refraction: 1.299
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9970.72
ACD/KOC (pH 5.5): 25344.15
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9970.72
ACD/KOC (pH 7.4): 25344.15
Polar Surface Area: 0 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 15.0±3.0 dyne/cm
Molar Volume: 211.9±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  82.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  46.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  98 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001845
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00082695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E+003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.332E+004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  4.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9286
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7729  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2659  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1860
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4760
 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):  5.96E+003 Pa (44.7 mm Hg)
  Log Koa (Koawin est  ): 1.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E-010 
       Octanol/air (Koa) model:  7.41E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.82E-008 
       Mackay model           :  4.03E-008 
       Octanol/air (Koa) model:  5.93E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.92E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.024E+005
      Log Koc:  5.010 

 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 = 4.245 (BCF = 1.758e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E+003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.038  hours
    Half-Life from Model Lake :      189.7  hours   (7.905 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    59.33  percent
    Total to Air:               40.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.69            1e+005       1000       
   Water     1.9             4.32e+003    1000       
   Soil      0.0379          8.64e+003    1000       
   Sediment  96.4            3.89e+004    0          
     Persistence Time: 4.4e+003 hr

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