ChemSpider 2D Image | 6-Bromo-1,1,1,2,2,3,3-heptafluoro-4,4-bis(trifluoromethyl)hexane | C8H4BrF13

6-Bromo-1,1,1,2,2,3,3-heptafluoro-4,4-bis(trifluoromethyl)hexane

  • Molecular FormulaC8H4BrF13
  • Average mass427.001 Da
  • Monoisotopic mass425.928864 Da
  • ChemSpider ID2018007

More details:

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

128454-91-1 [RN]
1-Bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis-(trifluoromethyl)hexane
6-Brom-1,1,1,2,2,3,3-heptafluor-4,4-bis(trifluormethyl)hexan [German] [ACD/IUPAC Name]
6-Bromo-1,1,1,2,2,3,3-heptafluoro-4,4-bis(trifluoromethyl)hexane [ACD/IUPAC Name]
6-Bromo-1,1,1,2,2,3,3-heptafluoro-4,4-bis(trifluorométhyl)hexane [French] [ACD/IUPAC Name]
Hexane, 6-bromo-1,1,1,2,2,3,3-heptafluoro-4,4-bis(trifluoromethyl)- [ACD/Index Name]
128306-96-7 [RN]
1-Bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexane
3-(Methylsulphonylacetyl)benzotrifluoride
3,3-Bis(trifluoromethyl)-1-bromo-4,4,5,5,6,6,6-heptafluorohexane
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 159.8±8.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 50.4±18.4 °C
Index of Refraction: 1.321
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8711.97
ACD/KOC (pH 5.5): 23010.48
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8711.97
ACD/KOC (pH 7.4): 23010.48
Polar Surface Area: 0 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 16.9±3.0 dyne/cm
Molar Volume: 244.9±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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.000715
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00022245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E+002  atm-m3/mole
   Group Method:   5.35E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.508E+003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  4.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6150
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.1093  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9835  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0662
   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):  1.49E+003 Pa (11.2 mm Hg)
  Log Koa (Koawin est  ): 2.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-009 
       Octanol/air (Koa) model:  6.38E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-008 
       Mackay model           :  1.61E-007 
       Octanol/air (Koa) model:  5.11E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8501 E-12 cm3/molecule-sec
      Half-Life =    12.582 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.17E-007 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.006E-011  L/mol-sec
  Kb Half-Life at pH 8: 2.183E+009  years  
  Kb Half-Life at pH 7: 2.183E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.459 (BCF = 2.876e+004)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  53.5 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.109  hours
    Half-Life from Model Lake :      196.3  hours   (8.178 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.97  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    59.76  percent
    Total to Air:               40.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            302          1000       
   Water     1.56            4.32e+003    1000       
   Soil      1.42            8.64e+003    1000       
   Sediment  95.9            3.89e+004    0          
     Persistence Time: 5.26e+003 hr

Click to predict properties on the Chemicalize site


Advertisement