ChemSpider 2D Image | 3-Fluorotoluene | C7H7F

3-Fluorotoluene

  • Molecular FormulaC7H7F
  • Average mass110.129 Da
  • Monoisotopic mass110.053177 Da
  • ChemSpider ID13875376

More details:






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

3-Fluorotoluene
1-Fluor-3-methylbenzol [German] [ACD/IUPAC Name]
1-Fluoro-3-methylbenzene [ACD/IUPAC Name]
1-Fluoro-3-méthylbenzène [French] [ACD/IUPAC Name]
1-Methyl-3-fluorobenzene
206-524-8 [EINECS]
352-70-5 [RN]
Benzene, 1-fluoro-3-methyl- [ACD/Index Name]
F72W445DQ0
meta-Fluorotoluene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00000339 [DBID]
162329_ALDRICH [DBID]
NSC 8860 [DBID]
NSC8860 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      769 (estimated with error: 34) NIST Spectra mainlib_231427, replib_1521, replib_291777
      778 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 352705; Active phase: Apiezon M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Jalali-Heravi, M.; Garkani-Nejad, Z., Prediction of gas chromatographic retention indices of some benzene derivatives, J. Chromatogr., 648, 1993, 389-393.) NIST Spectra nist ri
      756 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 352705; Active phase: Squalane; Carrier gas: N2; Substrate: DCMS-treated Celite; Data type: Kovats RI; Authors: Vernon, F.; Edwards, G.T., Gas-liquid chromatography on fluorinated stationary phases. I. Hydrocarbons and fluorocarbons, J. Chromatogr., 110, 1975, 73-80.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      769 (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: 352705; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 352705; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Calculation of Gas-Chromatographic Retention Indices from Physico-Chemical Constants of Organic Compounds, Z. Anal. Chem., 50(10), 1995, 1048-1056, In original 1048-1056.) NIST Spectra nist ri
    • Retention Index (Linear):

      761.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 352705; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      774 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 352705; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) 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: 118.2±9.0 °C at 760 mmHg
Vapour Pressure: 20.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.2±3.0 kJ/mol
Flash Point: 9.4±0.0 °C
Index of Refraction: 1.477
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.57
ACD/KOC (pH 5.5): 617.40
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.57
ACD/KOC (pH 7.4): 617.40
Polar Surface Area: 0 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 109.9±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) =  2.75
       Exper. Ref:  Dunn,WJ et al. (1983)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -87 deg C
    BP  (exp database):  115 deg C
    VP  (exp database):  2.18E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  487.1
       log Kow used: 2.75 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  489.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-003  atm-m3/mole
   Group Method:   1.62E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.801E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (exp database)
  Log Kaw used:  -0.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0602
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4762
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  2.91E+003 Pa (21.8 mm Hg)
  Log Koa (Koawin est  ): 3.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-009 
       Octanol/air (Koa) model:  4.86E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.73E-008 
       Mackay model           :  8.26E-008 
       Octanol/air (Koa) model:  3.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5122 E-12 cm3/molecule-sec
      Half-Life =     1.642 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.99E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 1.418 (BCF = 26.15)
       log Kow used: 2.75 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0162 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.109  hours
    Half-Life from Model Lake :      100.1  hours   (4.17 days)

 Removal In Wastewater Treatment:
    Total removal:              86.48  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:               84.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22              39.4         1000       
   Water     56.5            900          1000       
   Soil      20.7            1.8e+003     1000       
   Sediment  0.753           8.1e+003     0          
     Persistence Time: 140 hr




                    

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