4-Fluorobenzoic acid C7H5FO2 structure – Flashcards
Flashcard maker : Kenneth Wheeler
Contents
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
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
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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