4-Fluorobenzoic acid C7H5FO2 structure

Flashcard maker : Kenneth Wheeler

Molecular Formula C7H5FO2
Average mass 140.112 Da
Density 1.3±0.1 g/cm3
Boiling Point 253.7±13.0 °C at 760 mmHg
Flash Point 107.2±19.8 °C
Molar Refractivity 33.2±0.3 cm3
Polarizability 13.2±0.5 10-24cm3
Surface Tension 46.0±3.0 dyne/cm
Molar Volume 106.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      182-184 °C SynQuest
      186 °C TCI F0112
      183-187 °C Alfa Aesar
      182-184 °C Merck Millipore 2553, 814626
      185 °C Jean-Claude Bradley Open Melting Point Dataset 19877, 27676, 5152
      182-184 °C Matrix Scientific
      183-187 °C Alfa Aesar A14129
      182-184 °C Matrix Scientific 003292
      182-184 °C SynQuest 16250, 2621-3-04
      182-184 °C Oakwood
      [001711]
      183 °C Biosynth Q-200471
      271-273 °C MolMall 101191
      271-273 °C LabNetwork LN00008064
    • Experimental LogP:

      2.07 Vitas-M STL141031
    • Experimental Flash Point:

      107 °C Biosynth Q-200471
    • Experimental Gravity:

      1.47 g/mL Alfa Aesar A14129
      1.479 g/mL SynQuest 2621-3-04
      107 g/mL Biosynth Q-200471
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      186 °C TCI
      186 °C TCI F0112
  • Miscellaneous
    • Appearance:

      White Powder Novochemy
      [NC-12977]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-12977]
      26-37 Alfa Aesar A14129
      36/37/38 Alfa Aesar A14129
      36/37/38 Novochemy
      [NC-12977]
      Danger Biosynth Q-200471
      GHS05; GHS07 Biosynth Q-200471
      GHS07; GHS09 Novochemy
      [NC-12977]
      H302; H318 Biosynth Q-200471
      H315-H319-H335 Alfa Aesar A14129
      H332; H403 Novochemy
      [NC-12977]
      IRRITANT Matrix Scientific 003292
      Irritant SynQuest 16250, 2621-3-04
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14129
      P280; P305+P351+P338 Biosynth Q-200471
      P332+P313; P305+P351+P338 Novochemy
      [NC-12977]
      R22,R36/37/38 SynQuest 2621-3-04
      R36/37/38 SynQuest 16250
      R52/53 Novochemy
      [NC-12977]
      S22,S24/25,S36/37/39,S45 SynQuest 16250, 2621-3-04
      Warning Alfa Aesar A14129
      Warning Novochemy
      [NC-12977]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14129
      Xn Abblis Chemicals AB1001868
  • Gas Chromatography
    • Retention Index (Kovats):

      1125 (estimated with error: 89) NIST Spectra mainlib_73572, replib_228380, replib_220990

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

Density: 1.3±0.1 g/cm3
Boiling Point: 253.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 107.2±19.8 °C
Index of Refraction: 1.537
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.31
ACD/LogD (pH 7.4): -0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 106.2±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) = 2.07
 Log Kow (Exper. database match) = 2.07
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 245.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): 51.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000717 (Modified Grain method)
 MP (exp database): 185 deg C
 Subcooled liquid VP: 0.0336 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1428
 log Kow used: 2.07 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1200 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1485.9 mg/L
 Wat Sol (Exper. database match) = 1200.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.27E-007 atm-m3/mole
 Group Method: 1.28E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.256E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.07 (exp database)
 Log Kaw used: -5.285 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.355
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0477
 Biowin2 (Non-Linear Model) : 0.0008
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5705 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6668 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7225
 Biowin6 (MITI Non-Linear Model): 0.0703
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7199
 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): 4.48 Pa (0.0336 mm Hg)
 Log Koa (Koawin est ): 7.355
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.7E-007 
 Octanol/air (Koa) model: 5.56E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.42E-005 
 Mackay model : 5.36E-005 
 Octanol/air (Koa) model: 0.000445 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.4244 E-12 cm3/molecule-sec
 Half-Life = 7.509 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 90.112 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.89E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.47
 Log Koc: 1.371 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 2.07 (expkow database)

 Volatilization from Water:
 Henry LC: 1.28E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5415 hours (225.6 days)
 Half-Life from Model Lake : 5.918E+004 hours (2466 days)

 Removal In Wastewater Treatment:
 Total removal: 2.32 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.22 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.856 180 1000 
 Water 24.1 900 1000 
 Soil 74.9 1.8e+003 1000 
 Sediment 0.101 8.1e+003 0 
 Persistence Time: 1.2e+003 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.07
 Log Kow (Exper. database match) = 2.07
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 245.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): 51.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000717 (Modified Grain method)
 MP (exp database): 185 deg C
 Subcooled liquid VP: 0.0336 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1428
 log Kow used: 2.07 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1200 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1485.9 mg/L
 Wat Sol (Exper. database match) = 1200.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.27E-007 atm-m3/mole
 Group Method: 1.28E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.256E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.07 (exp database)
 Log Kaw used: -5.285 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.355
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0477
 Biowin2 (Non-Linear Model) : 0.0008
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5705 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6668 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7225
 Biowin6 (MITI Non-Linear Model): 0.0703
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7199
 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): 4.48 Pa (0.0336 mm Hg)
 Log Koa (Koawin est ): 7.355
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.7E-007 
 Octanol/air (Koa) model: 5.56E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.42E-005 
 Mackay model : 5.36E-005 
 Octanol/air (Koa) model: 0.000445 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.4244 E-12 cm3/molecule-sec
 Half-Life = 7.509 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 90.112 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.89E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.47
 Log Koc: 1.371 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 2.07 (expkow database)

 Volatilization from Water:
 Henry LC: 1.28E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5415 hours (225.6 days)
 Half-Life from Model Lake : 5.918E+004 hours (2466 days)

 Removal In Wastewater Treatment:
 Total removal: 2.32 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.22 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.856 180 1000 
 Water 24.1 900 1000 
 Soil 74.9 1.8e+003 1000 
 Sediment 0.101 8.1e+003 0 
 Persistence Time: 1.2e+003 hr




 

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