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ChemSpider 2D Image | Perfluoroisohexane | C6F14

Perfluoroisohexane

  • Molecular FormulaC6F14
  • Average mass338.042 Da
  • Monoisotopic mass337.977631 Da
  • ChemSpider ID61045

More details:

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

1,1,1,2,2,3,3,4,5,5,5-Undecafluor-4-(trifluormethyl)pentan [German] [ACD/IUPAC Name]
1,1,1,2,2,3,3,4,5,5,5-Undecafluoro-4-(trifluoromethyl)pentane [ACD/IUPAC Name]
1,1,1,2,2,3,3,4,5,5,5-Undécafluoro-4-(trifluorométhyl)pentane [French] [ACD/IUPAC Name]
206-575-6 [EINECS]
355-04-4 [RN]
Pentane, 1,1,1,2,2,3,3,4,5,5,5-undecafluoro-4-(trifluoromethyl)- [ACD/Index Name]
Perfluoro(2-methylpentane)
Perfluoroisohexane
[355-04-4] [RN]
2-Perfluoromethylpentane
More...

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

698P33664Y [DBID]
UNII:698P33664Y [DBID]
UNII-698P33664Y [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: 59.7±8.0 °C at 760 mmHg
Vapour Pressure: 212.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.0±3.0 kJ/mol
Flash Point: 2.1±10.2 °C
Index of Refraction: 1.248
Molar Refractivity: 31.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3067.05
ACD/KOC (pH 5.5): 10899.09
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3067.05
ACD/KOC (pH 7.4): 10899.09
Polar Surface Area: 0 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 11.3±3.0 dyne/cm
Molar Volume: 204.1±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  49.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  223  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -115 deg C
    BP  (exp database):  58.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03831
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E+004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.589E+003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  5.876  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5264
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.2769  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0765  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1526
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1666
 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):  2.93E+004 Pa (220 mm Hg)
  Log Koa (Koawin est  ): -0.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-010 
       Octanol/air (Koa) model:  6.67E-014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.69E-009 
       Mackay model           :  8.18E-009 
       Octanol/air (Koa) model:  5.33E-012 

 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): 5.94E-009 (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 = 3.392 (BCF = 2468)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E+004 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.876  hours
    Half-Life from Model Lake :      174.6  hours   (7.276 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    53.32  percent
    Total to Air:               46.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.44            1e+005       1000       
   Water     8.77            4.32e+003    1000       
   Soil      0.0666          8.64e+003    1000       
   Sediment  82.7            3.89e+004    0          
     Persistence Time: 1.02e+003 hr

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