3-Fluoroanisole C7H7FO structure

C7H7FO structure
Molecular Formula C7H7FO
Average mass 126.128 Da
Density 1.1±0.1 g/cm3
Boiling Point 158.9±0.0 °C at 760 mmHg
Flash Point 43.9±0.0 °C
Molar Refractivity 32.9±0.3 cm3
Polarizability 13.1±0.5 10-24cm3
Surface Tension 28.2±3.0 dyne/cm
Molar Volume 117.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-12981]
    • Safety:

      10 Alfa Aesar A10931
      20/21/22 Novochemy
      [NC-12981]
      20/21/36/37/39 Novochemy
      [NC-12981]
      3 Alfa Aesar A10931
      7-33-60 Alfa Aesar A10931
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A10931
      FLAMMABLE Matrix Scientific 004647
      Flammable SynQuest 16045, 2607-3-03
      GHS02 Biosynth W-106119
      GHS07; GHS09 Novochemy
      [NC-12981]
      H226 Alfa Aesar A10931
      H226 Biosynth W-106119
      H332; H403 Novochemy
      [NC-12981]
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A10931
      P332+P313; P305+P351+P338 Novochemy
      [NC-12981]
      R52/53 Novochemy
      [NC-12981]
      Warning Alfa Aesar A10931
      Warning Biosynth W-106119
      Warning Novochemy
      [NC-12981]
  • Gas Chromatography
    • Retention Index (Kovats):

      844 (estimated with error: 89) NIST Spectra mainlib_118555, replib_108081, replib_124958, replib_236814
      908.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 456495; 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
      925 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 180 C; CAS no: 456495; Active phase: Apiezon L; Carrier gas: N2; Substrate: Celite; Data type: Kovats RI; Authors: Vernon, F.; Edwards, G.T., Gas-liquid chromatography on fluorinated stationary phases. II. Fluorinated compounds containing a functional group, J. Chromatogr., 114, 1975, 87-93.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 158.9±0.0 °C at 760 mmHg
Vapour Pressure: 3.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 43.9±0.0 °C
Index of Refraction: 1.472
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.43
ACD/KOC (pH 5.5): 352.78
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.43
ACD/KOC (pH 7.4): 352.78
Polar Surface Area: 9 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 117.6±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) = 2.27
 Log Kow (Exper. database match) = 2.36
 Exper. Ref: Dunn,WJ et al. (1983)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 144.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): -36.15 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.63 (Mean VP of Antoine & Grain methods)
 MP (exp database): -35 deg C
 BP (exp database): 159 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 918.6
 log Kow used: 2.36 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 883.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.72E-004 atm-m3/mole
 Group Method: 1.23E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.752E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.36 (exp database)
 Log Kaw used: -1.818 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.178
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0094
 Biowin2 (Non-Linear Model) : 0.0009
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4554 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7563 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5828
 Biowin6 (MITI Non-Linear Model): 0.0362
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5528
 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): 320 Pa (2.4 mm Hg)
 Log Koa (Koawin est ): 4.178
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.37E-009 
 Octanol/air (Koa) model: 3.7E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.39E-007 
 Mackay model : 7.5E-007 
 Octanol/air (Koa) model: 2.96E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.7660 E-12 cm3/molecule-sec
 Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.623 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.44E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 190.8
 Log Koc: 2.280 

 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 = 1.117 (BCF = 13.1)
 log Kow used: 2.36 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0123 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.199 hours
 Half-Life from Model Lake : 107.3 hours (4.469 days)

 Removal In Wastewater Treatment:
 Total removal: 82.89 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.11 percent
 Total to Air: 81.74 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.37 9.24 1000 
 Water 74.1 900 1000 
 Soil 16.1 1.8e+003 1000 
 Sediment 0.476 8.1e+003 0 
 Persistence Time: 107 hr




 

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