- Non-standard isotope
(18F)Fluorobenzene
c1ccc(cc1)F CopyCopied
InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H/i7-1 CopyCopied
PYLWMHQQBFSUBP-JZRMKITLSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
MOLI001267 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.19 Log Kow (Exper. database match) = 2.27 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 96.70 (Adapted Stein & Brown method) Melting Pt (deg C): -72.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 71.7 (Mean VP of Antoine & Grain methods) MP (exp database): -42.2 deg C BP (exp database): 84.7 deg C VP (exp database): 7.72E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1382 log Kow used: 2.27 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1540 mg/L (30 deg C) Exper. Ref: CHIOU,CT ET AL. (1977) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1430.7 mg/L Wat Sol (Exper. database match) = 1540.00 Exper. Ref: CHIOU,CT ET AL. (1977) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.29E-003 atm-m3/mole Group Method: 1.51E-002 atm-m3/mole Exper Database: 6.30E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.561E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (exp database) Log Kaw used: -0.589 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0199 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6019 (weeks-months) Biowin4 (Primary Survey Model) : 3.7274 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4847 Biowin6 (MITI Non-Linear Model): 0.0257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5771 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): 1.03E+004 Pa (77.2 mm Hg) Log Koa (Koawin est ): 2.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91E-010 Octanol/air (Koa) model: 1.77E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.05E-008 Mackay model : 2.33E-008 Octanol/air (Koa) model: 1.42E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4424 E-12 cm3/molecule-sec Half-Life = 4.379 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 52.551 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.69E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 268 Log Koc: 2.428 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 = 1.048 (BCF = 11.17) log Kow used: 2.27 (expkow database) Volatilization from Water: Henry LC: 0.0063 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.091 hours Half-Life from Model Lake : 94.11 hours (3.921 days) Removal In Wastewater Treatment: Total removal: 71.54 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.21 percent Total to Air: 70.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 39.7 372 1000 Water 45 900 1000 Soil 15.1 1.8e+003 1000 Sediment 0.25 8.1e+003 0 Persistence Time: 180 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.19 Log Kow (Exper. database match) = 2.27 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 96.70 (Adapted Stein & Brown method) Melting Pt (deg C): -72.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 71.7 (Mean VP of Antoine & Grain methods) MP (exp database): -42.2 deg C BP (exp database): 84.7 deg C VP (exp database): 7.72E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1382 log Kow used: 2.27 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1540 mg/L (30 deg C) Exper. Ref: CHIOU,CT ET AL. (1977) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1430.7 mg/L Wat Sol (Exper. database match) = 1540.00 Exper. Ref: CHIOU,CT ET AL. (1977) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.29E-003 atm-m3/mole Group Method: 1.51E-002 atm-m3/mole Exper Database: 6.30E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.561E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (exp database) Log Kaw used: -0.589 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0199 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6019 (weeks-months) Biowin4 (Primary Survey Model) : 3.7274 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4847 Biowin6 (MITI Non-Linear Model): 0.0257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5771 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): 1.03E+004 Pa (77.2 mm Hg) Log Koa (Koawin est ): 2.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91E-010 Octanol/air (Koa) model: 1.77E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.05E-008 Mackay model : 2.33E-008 Octanol/air (Koa) model: 1.42E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4424 E-12 cm3/molecule-sec Half-Life = 4.379 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 52.551 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.69E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 268 Log Koc: 2.428 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 = 1.048 (BCF = 11.17) log Kow used: 2.27 (expkow database) Volatilization from Water: Henry LC: 0.0063 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.091 hours Half-Life from Model Lake : 94.11 hours (3.921 days) Removal In Wastewater Treatment: Total removal: 71.54 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.21 percent Total to Air: 70.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 39.7 372 1000 Water 45 900 1000 Soil 15.1 1.8e+003 1000 Sediment 0.25 8.1e+003 0 Persistence Time: 180 hr
Click to predict properties on the Chemicalize site
