ChemSpider 2D Image | RG9700000 | C8H17F

RG9700000

  • Molecular FormulaC8H17F
  • Average mass132.219 Da
  • Monoisotopic mass132.131424 Da
  • ChemSpider ID9633

More details:






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

1-Fluoroctan [German] [ACD/IUPAC Name]
1-Fluorooctane [ACD/IUPAC Name]
1-Fluorooctane [French] [ACD/IUPAC Name]
207-333-2 [EINECS]
463-11-6 [RN]
592-94-9 [RN]
MFCD00013582 [MDL number]
Octane, 1-fluoro- [ACD/Index Name]
Octanoyl fluoride [ACD/Index Name] [ACD/IUPAC Name]
octyl fluoride
More...

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

250090_ALDRICH [DBID]
BRN 1697462 [DBID]
NSC 62037 [DBID]
NSC62037 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      789 (estimated with error: 34) NIST Spectra mainlib_157178
      857.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 463116; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242.) NIST Spectra nist ri
      859.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 463116; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      855 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 463116; Active phase: C78, Branched paraffin; Data type: Normal alkane RI; Authors: Dallos, A.; Kresz, R.; Kovats, E., Solvation properties and limiting activity coefficients of halogenated hydrocarbons in C78H158 branched saturated alkane solvent, Fluid Phase Equilib., 210, 2003, 57-67.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 142.2±3.0 °C at 760 mmHg
Vapour Pressure: 7.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±0.0 kJ/mol
Flash Point: 64.1±10.2 °C
Index of Refraction: 1.389
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 425.73
ACD/KOC (pH 5.5): 2651.76
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 425.73
ACD/KOC (pH 7.4): 2651.76
Polar Surface Area: 0 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 22.1±3.0 dyne/cm
Molar Volume: 166.0±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  142.4 deg C
    VP  (exp database):  5.92E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  22.84
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.461E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  0.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7930
   Biowin2 (Non-Linear Model)     :   0.9514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2053  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9260  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6825
   Biowin6 (MITI Non-Linear Model):   0.0951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6207
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  789 Pa (5.92 mm Hg)
  Log Koa (Koawin est  ): 3.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8E-009 
       Octanol/air (Koa) model:  8.18E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-007 
       Mackay model           :  3.04E-007 
       Octanol/air (Koa) model:  6.55E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7771 E-12 cm3/molecule-sec
      Half-Life =     1.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.21E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  934.6
      Log Koc:  2.971 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.574E-017  L/mol-sec
  Kb Half-Life at pH 8: 8.534E+014  years  
  Kb Half-Life at pH 7: 8.534E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.542 (BCF = 34.87)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.119 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.179  hours
    Half-Life from Model Lake :      109.3  hours   (4.553 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.27  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    24.02  percent
    Total to Air:               74.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.1            33           1000       
   Water     33.8            360          1000       
   Soil      46.3            720          1000       
   Sediment  6.82            3.24e+003    0          
     Persistence Time: 181 hr




                    

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