ChemSpider 2D Image | Perfluoronon-1-ene | C9F18

Perfluoronon-1-ene

  • Molecular FormulaC9F18
  • Average mass450.068 Da
  • Monoisotopic mass449.971252 Da
  • ChemSpider ID2339441

More details:

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

1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Octadecafluor-1-nonen [German] [ACD/IUPAC Name]
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Octadecafluoro-1-nonene [ACD/IUPAC Name]
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Octadécafluoro-1-nonène [French] [ACD/IUPAC Name]
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Octadecafluoronon-1-ene
1-Nonene, 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluoro- [ACD/Index Name]
376-22-7 [RN]
Perfluoronon-1-ene
206-807-6 [EINECS]
79772-66-0 [RN]
MFCD28136529
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      423 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 50 C; CAS no: 376227; 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

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

Density: 1.7±0.1 g/cm3
Boiling Point: 131.9±8.0 °C at 760 mmHg
Vapour Pressure: 11.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 42.5±10.2 °C
Index of Refraction: 1.274
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.40
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 93537.12
ACD/KOC (pH 5.5): 125837.38
ACD/LogD (pH 7.4): 6.84
ACD/BCF (pH 7.4): 93537.12
ACD/KOC (pH 7.4): 125837.38
Polar Surface Area: 0 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 12.6±3.0 dyne/cm
Molar Volume: 268.7±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) =  7.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0002569
       log Kow used: 7.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8798e-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 :   1.12E+005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.757E+004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.92  (KowWin est)
  Log Kaw used:  6.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0907
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4189  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0034  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0917
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1693
 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):  2.03E+003 Pa (15.2 mm Hg)
  Log Koa (Koawin est  ): 1.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-009 
       Octanol/air (Koa) model:  4.46E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-008 
       Mackay model           :  1.18E-007 
       Octanol/air (Koa) model:  3.57E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7742 E-12 cm3/molecule-sec
      Half-Life =    13.815 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.011200 E-17 cm3/molecule-sec
      Half-Life =   102.321 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.59E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.577E+006
      Log Koc:  6.661 

 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 = 3.551 (BCF = 3553)
       log Kow used: 7.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E+005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.165  hours
    Half-Life from Model Lake :      201.5  hours   (8.396 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    59.88  percent
    Total to Air:               39.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.846           292          1000       
   Water     1.25            4.32e+003    1000       
   Soil      0.0198          8.64e+003    1000       
   Sediment  97.9            3.89e+004    0          
     Persistence Time: 6.41e+003 hr

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