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ChemSpider 2D Image | Perfluoro-n-heptane | C7F16

Perfluoro-n-heptane

  • Molecular FormulaC7F16
  • Average mass388.049 Da
  • Monoisotopic mass387.974457 Da
  • ChemSpider ID9179

More details:

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

Perfluoro-n-heptane
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane
1716335 [Beilstein]
206-392-1 [EINECS]
335-57-9 [RN]
Heptane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoro- [ACD/Index Name]
heptane, hexadecafluoro-
Hexadecafluorheptan [German] [ACD/IUPAC Name]
Hexadecafluoroheptane [ACD/IUPAC Name]
Hexadécafluoroheptane [French] [ACD/IUPAC Name]
More...

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

374369_ALDRICH [DBID]
77272_FLUKA [DBID]
AI3-16935 [DBID]
BRN 1716335 [DBID]
NSC 79256 [DBID]
NSC79256 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      300 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 50 C; CAS no: 335579; Active phase: Squalane; Data type: Kovats RI; Authors: Muller, U.; Dietrich, P.; Prescher, D., Gaschromatographische Untersuchungen an Perfluor-Carbonverbindungen. II. Zur Gaschromatographischen Trennung von Gemischen Langerkettiger Perfluoralkane und Perfluoralkene, J. Chromatogr., 259, 1983, 243-254.) NIST Spectra nist ri
      263 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 100 C; CAS no: 335579; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 83.9±8.0 °C at 760 mmHg
Vapour Pressure: 82.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.1±3.0 kJ/mol
Flash Point: 16.7±10.2 °C
Index of Refraction: 1.252
Molar Refractivity: 36.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17766.85
ACD/KOC (pH 5.5): 38322.86
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17766.85
ACD/KOC (pH 7.4): 38322.86
Polar Surface Area: 0 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 11.7±3.0 dyne/cm
Molar Volume: 231.6±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) =  6.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  76.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  87.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -78 deg C
    BP  (exp database):  82.5 deg C
    VP  (exp database):  7.64E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0007116
       log Kow used: 6.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8846e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E+004  atm-m3/mole
   Group Method:   2.45E+005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.271E+004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.99  (KowWin est)
  Log Kaw used:  6.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3977
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.2551  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9719  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1738
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8351
 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):  1.02E+004 Pa (76.4 mm Hg)
  Log Koa (Koawin est  ): 0.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-010 
       Octanol/air (Koa) model:  6.07E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-008 
       Mackay model           :  2.36E-008 
       Octanol/air (Koa) model:  4.85E-011 

 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): 1.71E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.729E+005
      Log Koc:  5.675 

 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 = 4.679 (BCF = 4.773e+004)
       log Kow used: 6.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E+004 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.01  hours
    Half-Life from Model Lake :      187.1  hours   (7.796 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    59.74  percent
    Total to Air:               40.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             1e+005       1000       
   Water     1.41            4.32e+003    1000       
   Soil      0.0131          8.64e+003    1000       
   Sediment  97.4            3.89e+004    0          
     Persistence Time: 5.76e+003 hr

Click to predict properties on the Chemicalize site


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