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Home Page Flashcards 4-Fluorophenylacetic acid C8H7FO2 structure - Flashcards

4-Fluorophenylacetic acid C8H7FO2 structure – Flashcards

Flashcard maker : Josephine Mack

Molecular Formula C8H7FO2
Average mass 154.138 Da
Density 1.3±0.1 g/cm3
Boiling Point 265.3±15.0 °C at 760 mmHg
Flash Point 114.3±20.4 °C
Molar Refractivity 37.4±0.3 cm3
Polarizability 14.8±0.5 10-24cm3
Surface Tension 44.5±3.0 dyne/cm
Molar Volume 121.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      83-85 °C SynQuest
      85 °C TCI F0206
      81-85 °C Alfa Aesar
      81-84 °C Merck Millipore 2344, 814094
      86 °C Jean-Claude Bradley Open Melting Point Dataset 19906
      83 °C Jean-Claude Bradley Open Melting Point Dataset 5170
      83-85 °C Matrix Scientific
      81-85 °C Alfa Aesar A10646
      83-85 °C Matrix Scientific 003890
      83-85 °C SynQuest 18046, 2721-3-04
      83-85 °C Oakwood
      [001294]

    • Experimental Boiling Point:

      164 deg C / 2 mm (401.8967 °C / 760 mmHg)
      Alfa Aesar
      164 °C / 2 mm (401.8967 °C / 760 mmHg)
      Alfa Aesar A10646
      164 °C / 2 mmHg (401.8967 °C / 760 mmHg)
      SynQuest 18046, 2721-3-04
      164 °C / 2 mm (401.8967 °C / 760 mmHg)
      Oakwood
      [001294]

    • Experimental LogP:

      1.557 Vitas-M STK499017

    • Experimental Flash Point:

      100 °C Alfa Aesar
      100 °F (37.7778 °C)
      Alfa Aesar A10646
      100 °C SynQuest 18046, 2721-3-04
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      85 °C TCI
      85 °C TCI F0206
  • Miscellaneous

    • Appearance:

      Not Available Novochemy
      [NC-12617]

    • Safety:

      20/21/22 Novochemy
      [NC-12617]
      20/21/36/37/39 Novochemy
      [NC-12617]
      26-37 Alfa Aesar A10646
      36/37/38 Alfa Aesar A10646
      GHS07 Biosynth W-106345
      GHS07; GHS09 Novochemy
      [NC-12617]
      H315 Biosynth W-106345
      H315-H319-H335 Alfa Aesar A10646
      H332; H403 Novochemy
      [NC-12617]
      IRRITANT Matrix Scientific 003890
      Irritant SynQuest 18046, 2721-3-04
      P280g-P305+P351+P338 Alfa Aesar A10646
      P332+P313; P305+P351+P338 Novochemy
      [NC-12617]
      R36/37/38 SynQuest 18046, 2721-3-04
      R52/53 Novochemy
      [NC-12617]
      S22,S24/25,S36/37/39,S45 SynQuest 18046, 2721-3-04
      Warning Alfa Aesar A10646
      Warning Biosynth W-106345
      Warning Novochemy
      [NC-12617]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10646
  • Gas Chromatography

    • Retention Index (Kovats):

      1224 (estimated with error: 89) NIST Spectra mainlib_135006, replib_73667, replib_235591, replib_265899

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

Density: 1.3±0.1 g/cm3
Boiling Point: 265.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 114.3±20.4 °C
Index of Refraction: 1.529
Molar Refractivity: 37.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.90
ACD/LogD (pH 7.4): -1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 121.1±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) = 1.63
 Log Kow (Exper. database match) = 1.55
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 262.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): 62.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00359 (Modified Grain method)
 MP (exp database): 86 deg C
 BP (exp database): 164 @ 2 mm Hg deg C
 Subcooled liquid VP: 0.0138 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): 8572
 log Kow used: 1.55 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6315.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.16E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.494E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.55 (exp database)
 Log Kaw used: -5.676 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.226
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0085
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7414 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.9558 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4293
 Biowin6 (MITI Non-Linear Model): 0.0119
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5193
 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): 1.84 Pa (0.0138 mm Hg)
 Log Koa (Koawin est ): 7.226
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.63E-006 
 Octanol/air (Koa) model: 4.13E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.89E-005 
 Mackay model : 0.00013 
 Octanol/air (Koa) model: 0.00033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.7395 E-12 cm3/molecule-sec
 Half-Life = 2.860 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 34.324 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.47E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 42.41
 Log Koc: 1.627 

 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: 1.55 (expkow database)

 Volatilization from Water:
 Henry LC: 5.16E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.409E+004 hours (587 days)
 Half-Life from Model Lake : 1.538E+005 hours (6408 days)

 Removal In Wastewater Treatment:
 Total removal: 1.99 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.90 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.487 68.6 1000 
 Water 33.6 900 1000 
 Soil 65.9 1.8e+003 1000 
 Sediment 0.0873 8.1e+003 0 
 Persistence Time: 1.06e+003 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.63
 Log Kow (Exper. database match) = 1.55
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 262.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): 62.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00359 (Modified Grain method)
 MP (exp database): 86 deg C
 BP (exp database): 164 @ 2 mm Hg deg C
 Subcooled liquid VP: 0.0138 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): 8572
 log Kow used: 1.55 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6315.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.16E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.494E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.55 (exp database)
 Log Kaw used: -5.676 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.226
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0085
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7414 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.9558 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4293
 Biowin6 (MITI Non-Linear Model): 0.0119
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5193
 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): 1.84 Pa (0.0138 mm Hg)
 Log Koa (Koawin est ): 7.226
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.63E-006 
 Octanol/air (Koa) model: 4.13E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.89E-005 
 Mackay model : 0.00013 
 Octanol/air (Koa) model: 0.00033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.7395 E-12 cm3/molecule-sec
 Half-Life = 2.860 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 34.324 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.47E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 42.41
 Log Koc: 1.627 

 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: 1.55 (expkow database)

 Volatilization from Water:
 Henry LC: 5.16E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.409E+004 hours (587 days)
 Half-Life from Model Lake : 1.538E+005 hours (6408 days)

 Removal In Wastewater Treatment:
 Total removal: 1.99 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.90 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.487 68.6 1000 
 Water 33.6 900 1000 
 Soil 65.9 1.8e+003 1000 
 Sediment 0.0873 8.1e+003 0 
 Persistence Time: 1.06e+003 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.63
 Log Kow (Exper. database match) = 1.55
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 262.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): 62.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00359 (Modified Grain method)
 MP (exp database): 86 deg C
 BP (exp database): 164 @ 2 mm Hg deg C
 Subcooled liquid VP: 0.0138 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): 8572
 log Kow used: 1.55 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6315.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.16E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.494E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.55 (exp database)
 Log Kaw used: -5.676 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.226
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0085
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7414 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.9558 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4293
 Biowin6 (MITI Non-Linear Model): 0.0119
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5193
 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): 1.84 Pa (0.0138 mm Hg)
 Log Koa (Koawin est ): 7.226
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.63E-006 
 Octanol/air (Koa) model: 4.13E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.89E-005 
 Mackay model : 0.00013 
 Octanol/air (Koa) model: 0.00033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.7395 E-12 cm3/molecule-sec
 Half-Life = 2.860 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 34.324 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.47E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 42.41
 Log Koc: 1.627 

 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: 1.55 (expkow database)

 Volatilization from Water:
 Henry LC: 5.16E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.409E+004 hours (587 days)
 Half-Life from Model Lake : 1.538E+005 hours (6408 days)

 Removal In Wastewater Treatment:
 Total removal: 1.99 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.90 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.487 68.6 1000 
 Water 33.6 900 1000 
 Soil 65.9 1.8e+003 1000 
 Sediment 0.0873 8.1e+003 0 
 Persistence Time: 1.06e+003 hr

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