2-Fluorophenol C6H5FO structure

Flashcard maker : Lisa Currey

Molecular Formula C6H5FO
Average mass 112.102 Da
Density 1.2±0.1 g/cm3
Boiling Point 151.5±0.0 °C at 760 mmHg
Flash Point 46.7±0.0 °C
Molar Refractivity 28.1±0.3 cm3
Polarizability 11.2±0.5 10-24cm3
Surface Tension 38.5±3.0 dyne/cm
Molar Volume 92.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      14-16 °C SynQuest
      14-16 °C Alfa Aesar
      14-16 °C Oxford University Chemical Safety Data (No longer updated) More details
      16.1 °C Jean-Claude Bradley Open Melting Point Dataset 19932
      15 °C Jean-Claude Bradley Open Melting Point Dataset 15259, 2667
      14-16 °C Alfa Aesar A14979
      14-16 °C SynQuest 17853, 2601-3-02
      16.1 °C Oakwood 001290
      16.1 °C LabNetwork LN00008397
    • Experimental Boiling Point:

      150-152 °C Alfa Aesar
      150-152 °C Oxford University Chemical Safety Data (No longer updated) More details
      150-152 °C Alfa Aesar A14979
      171-172 °C / 741 mmHg (172.0626-173.0648 °C / 760 mmHg)
      SynQuest 17853, 2601-3-02
      171-172 °C / 741 mm (172.0626-173.0648 °C / 760 mmHg)
      Oakwood 001290
      171-172 °C / 741 mm (172.0626-173.0648 °C / 760 mmHg)
      LabNetwork LN00008397
    • Experimental Flash Point:

      12 °C TCI F0150
      46 °C Alfa Aesar
      46 °C Oxford University Chemical Safety Data (No longer updated) More details
      46 °C Alfa Aesar
      46 °F (7.7778 °C)
      Alfa Aesar A14979
      46 °C SynQuest 17853, 2601-3-02
      46 °C Oakwood 001290
      46 °C LabNetwork LN00008397
    • Experimental Gravity:

      20 g/mL Merck Millipore 3698
      20 g/l Merck Millipore 3698, 821800
      20 g/mL SynQuest 2601-3-02
      1.215 g/mL Alfa Aesar A14979
      1.256 g/mL SynQuest 2601-3-02
      1.256 g/mL Oakwood 001290
      1.256 g/mL Fluorochem
      1.256 g/l Fluorochem 001290
    • Experimental Refraction Index:

      1.514 Alfa Aesar A14979
      1.5144 SynQuest 17853, 2601-3-02
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      16.1 °C J&K Scientific 616890
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy
      [NC-30024]
    • Stability:

      Stable. Flammable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 537 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-21/22-34 Alfa Aesar A14979
      20/21/22 Novochemy
      [NC-30024]
      20/21/36/37/39 Novochemy
      [NC-30024]
      26-36/37/39-45 Alfa Aesar A14979
      3 Alfa Aesar A14979
      Danger Alfa Aesar A14979
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A14979
      DANGER: FLAMMABLE, POISON, severe irritant Alfa Aesar A14979
      Flammable/Harmful SynQuest 17853, 2601-3-02
      GHS02; GHS07 Biosynth W-106596
      GHS07; GHS09 Novochemy
      [NC-30024]
      H226; H302; H312; H332 Biosynth W-106596
      H314-H226-H302-H312 Alfa Aesar A14979
      H332; H403 Novochemy
      [NC-30024]
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A14979
      P280 Biosynth W-106596
      P309+P311; P211; P242 Novochemy
      [NC-30024]
      R52/53 Novochemy
      [NC-30024]
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth W-106596
      Warning Novochemy
      [NC-30024]
  • Gas Chromatography
    • Retention Index (Kovats):

      876 (estimated with error: 89) NIST Spectra mainlib_230436, replib_1681
    • Retention Index (Lee):

      128 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 367124; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      856 (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: 367124; 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
      888.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 300 C; End time: 4 min; Start time: 5 min; CAS no: 367124; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 151.5±0.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 46.7±0.0 °C
Index of Refraction: 1.523
Molar Refractivity: 28.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.55
ACD/KOC (pH 5.5): 212.83
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 11.98
ACD/KOC (pH 7.4): 203.06
Polar Surface Area: 20 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 92.1±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) = 1.71
 Log Kow (Exper. database match) = 1.71
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 165.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): 2.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.38 (Mean VP of Antoine & Grain methods)
 MP (exp database): 16.1 deg C
 BP (exp database): 151.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.41e+004
 log Kow used: 1.71 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 47439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.54E-007 atm-m3/mole
 Group Method: 1.86E-006 atm-m3/mole
 Exper Database: 3.22E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.490E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.71 (exp database)
 Log Kaw used: -3.881 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.591
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0000
 Biowin2 (Non-Linear Model) : 0.0003
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6009 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7391 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4931
 Biowin6 (MITI Non-Linear Model): 0.0234
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5351
 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): 288 Pa (2.16 mm Hg)
 Log Koa (Koawin est ): 5.591
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.04E-008 
 Octanol/air (Koa) model: 9.57E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.76E-007 
 Mackay model : 8.33E-007 
 Octanol/air (Koa) model: 7.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.3892 E-12 cm3/molecule-sec
 Half-Life = 0.939 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.270 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 6.05E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 443.1
 Log Koc: 2.646 

 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 = 0.617 (BCF = 4.137)
 log Kow used: 1.71 (expkow database)

 Volatilization from Water:
 Henry LC: 3.22E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 193.6 hours (8.066 days)
 Half-Life from Model Lake : 2201 hours (91.7 days)

 Removal In Wastewater Treatment:
 Total removal: 2.23 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.95 percent
 Total to Air: 0.18 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.25 22.5 1000 
 Water 36.9 900 1000 
 Soil 61.7 1.8e+003 1000 
 Sediment 0.107 8.1e+003 0 
 Persistence Time: 714 hr




 

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