ChemSpider 2D Image | Benzyl fluoride | C7H7F

Benzyl fluoride

  • Molecular FormulaC7H7F
  • Average mass110.129 Da
  • Monoisotopic mass110.053177 Da
  • ChemSpider ID9215

More details:






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

(Fluormethyl)benzol [German] [ACD/IUPAC Name]
(Fluoromethyl)benzene [ACD/IUPAC Name]
(Fluorométhyl)benzène [French] [ACD/IUPAC Name]
Benzene, (fluoromethyl)- [ACD/Index Name]
Benzyl fluoride [Wiki]
p-Fluoromethyl benzene
p-Fluoromethylbenzene
Toluene, α-fluoro-
Toluene, α-fluoro-
Toluene, α-fluoro-,
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      767 (estimated with error: 34) NIST Spectra mainlib_235765, replib_118896, replib_133577, replib_62064
    • Retention Index (Normal Alkane):

      830 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: .25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 240 C; End time: 0 min; Start time: 0 min; CAS no: 350505; Active phase: OV-101; Carrier gas: Nitrogen; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Makarov, A.A.; Eliseenkov, E.V., The XXIX Symposium "Chromatographic Methods of Investigating the Organic Compounds". Book of Abstracts, Retention indices of some fluorinated arenes C7-C9 on polar inorganic sorbents. Unusual behavior of Silipor 600, Institute of Chemistry, Silesian University, Katowice, Poland, 2005, 43., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; End time: 10 min; CAS no: 350505; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri
      864 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 350505; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 136.8±9.0 °C at 760 mmHg
Vapour Pressure: 9.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.9±3.0 kJ/mol
Flash Point: 17.4±11.9 °C
Index of Refraction: 1.475
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.09
ACD/KOC (pH 5.5): 339.38
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.09
ACD/KOC (pH 7.4): 339.38
Polar Surface Area: 0 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 111.2±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -35 deg C
    BP  (exp database):  140 deg C
    VP  (exp database):  6.79E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  826.8
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -0.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8232
   Biowin2 (Non-Linear Model)     :   0.9625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9778  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3873
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 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):  905 Pa (6.79 mm Hg)
  Log Koa (Koawin est  ): 2.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E-009 
       Octanol/air (Koa) model:  1.54E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-007 
       Mackay model           :  2.65E-007 
       Octanol/air (Koa) model:  1.23E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3629 E-12 cm3/molecule-sec
      Half-Life =     4.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.92E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.210 (BCF = 16.23)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.0118 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.123  hours
    Half-Life from Model Lake :      100.2  hours   (4.177 days)

 Removal In Wastewater Treatment:
    Total removal:              82.32  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.31  percent
    Total to Air:               80.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       36.5            109          1000       
   Water     46.8            360          1000       
   Soil      16.4            720          1000       
   Sediment  0.316           3.24e+003    0          
     Persistence Time: 133 hr




                    

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