ChemSpider 2D Image | 1,1,1,2,2-Pentafluorohexane | C6H9F5

1,1,1,2,2-Pentafluorohexane

  • Molecular FormulaC6H9F5
  • Average mass176.128 Da
  • Monoisotopic mass176.062439 Da
  • ChemSpider ID111358

More details:

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

1,1,1,2,2-Pentafluorhexan [German] [ACD/IUPAC Name]
1,1,1,2,2-Pentafluorohexane [ACD/IUPAC Name]
1,1,1,2,2-Pentafluorohexane [French] [ACD/IUPAC Name]
Hexane, 1,1,1,2,2-pentafluoro- [ACD/Index Name]
94099-50-0 [RN]
99697-24-2 [RN]
MFCD28135701

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

Density: 1.1±0.1 g/cm3
Boiling Point: 79.6±8.0 °C at 760 mmHg
Vapour Pressure: 97.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.7±3.0 kJ/mol
Flash Point: 12.7±5.3 °C
Index of Refraction: 1.318
Molar Refractivity: 30.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.89
ACD/KOC (pH 5.5): 1012.39
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.89
ACD/KOC (pH 7.4): 1012.39
Polar Surface Area: 0 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 15.7±3.0 dyne/cm
Molar Volume: 154.9±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  32.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -101.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  578  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.812
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E+000  atm-m3/mole
   Group Method:   2.87E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.764E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  2.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0678
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3832  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4913
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1825
 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):  7.71E+004 Pa (578 mm Hg)
  Log Koa (Koawin est  ): 1.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-011 
       Octanol/air (Koa) model:  9.59E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-009 
       Mackay model           :  3.11E-009 
       Octanol/air (Koa) model:  7.68E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7498 E-12 cm3/molecule-sec
      Half-Life =     3.890 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.26E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1519
      Log Koc:  3.181 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.087E-015  L/mol-sec
  Kb Half-Life at pH 8: 3.608E+012  years  
  Kb Half-Life at pH 7: 3.608E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.518 (BCF = 329.3)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  28.7 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.354  hours
    Half-Life from Model Lake :      126.1  hours   (5.252 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.99  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    22.58  percent
    Total to Air:               77.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       31.6            93.4         1000       
   Water     49.8            900          1000       
   Soil      0.702           1.8e+003     1000       
   Sediment  17.9            8.1e+003     0          
     Persistence Time: 156 hr

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