ChemSpider 2D Image | 1-Fluoropentane | C5H11F

1-Fluoropentane

  • Molecular FormulaC5H11F
  • Average mass90.139 Da
  • Monoisotopic mass90.084480 Da
  • ChemSpider ID11115

More details:






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

1-Fluoropentane [ACD/IUPAC Name]
1-Fluoropentane [French] [ACD/IUPAC Name]
1-Fluorpentan [German] [ACD/IUPAC Name]
Pentane, 1-fluoro- [ACD/Index Name]
1-Fluoro-pentane
1-Fluoropentane, Amyl fluoride
1-Fluoropentane; Amyl fluoride
209-761-5 [EINECS]
592-50-7 [RN]
Amyl fluoride
More...

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

251194_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      555.9 (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: 592507; 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
      557.1 (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: 592507; 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):

      548 (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: 592507; 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: 63.4±3.0 °C at 760 mmHg
Vapour Pressure: 184.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.3±3.0 kJ/mol
Flash Point: -22.8±0.0 °C
Index of Refraction: 1.355
Molar Refractivity: 25.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.37
ACD/KOC (pH 5.5): 517.06
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.37
ACD/KOC (pH 7.4): 517.06
Polar Surface Area: 0 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 18.2±3.0 dyne/cm
Molar Volume: 116.5±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) =  2.74
    Log Kow (Exper. database match) =  2.33
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  48.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -105.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  189  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -120 deg C
    BP  (exp database):  62.8 deg C
    VP  (exp database):  1.84E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1273
       log Kow used: 2.33 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  377.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (exp database)
  Log Kaw used:  0.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8131
   Biowin2 (Non-Linear Model)     :   0.9727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2983  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9868  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6594
   Biowin6 (MITI Non-Linear Model):   0.0889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5427
 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):  2.45E+004 Pa (184 mm Hg)
  Log Koa (Koawin est  ): 2.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-010 
       Octanol/air (Koa) model:  2.51E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-009 
       Mackay model           :  9.78E-009 
       Octanol/air (Koa) model:  2.01E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5379 E-12 cm3/molecule-sec
      Half-Life =     3.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.1E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 1.094 (BCF = 12.42)
       log Kow used: 2.33 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0511 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9797  hours   (58.78 min)
    Half-Life from Model Lake :       90.3  hours   (3.762 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.21  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.84  percent
    Total to Air:               94.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       42.7            72.6         1000       
   Water     52.3            208          1000       
   Soil      4.73            416          1000       
   Sediment  0.245           1.87e+003    0          
     Persistence Time: 93.5 hr




                    

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