4-Fluoro-2-methoxybenzonitrile
COc1cc(ccc1C#N)F
InChI=1S/C8H6FNO/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
HGBKZVIQHCUHRI-UHFFFAOYSA-N
CSID:2063472, http://www.chemspider.com/Chemical-Structure.2063472.html (accessed 02:42, Apr 20, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 226.64 (Adapted Stein & Brown method) Melting Pt (deg C): 32.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0751 (Modified Grain method) Subcooled liquid VP: 0.0873 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): 1134 log Kow used: 1.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 312.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-006 atm-m3/mole Group Method: 1.02E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.317E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (KowWin est) Log Kaw used: -3.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3045 Biowin2 (Non-Linear Model) : 0.0586 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3177 (weeks-months) Biowin4 (Primary Survey Model) : 3.6551 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5718 Biowin6 (MITI Non-Linear Model): 0.0201 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6482 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): 11.6 Pa (0.0873 mm Hg) Log Koa (Koawin est ): 5.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.58E-007 Octanol/air (Koa) model: 1.1E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.31E-006 Mackay model : 2.06E-005 Octanol/air (Koa) model: 8.83E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.5858 E-12 cm3/molecule-sec Half-Life = 1.915 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.978 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.5E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 115.5 Log Koc: 2.063 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 = 0.702 (BCF = 5.04) log Kow used: 1.82 (estimated) Volatilization from Water: Henry LC: 0.000102 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.311 hours Half-Life from Model Lake : 193.8 hours (8.073 days) Removal In Wastewater Treatment: Total removal: 6.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 percent Total to Air: 4.96 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.86 46 1000 Water 34.5 900 1000 Soil 60.6 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 485 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 226.64 (Adapted Stein & Brown method) Melting Pt (deg C): 32.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0751 (Modified Grain method) Subcooled liquid VP: 0.0873 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): 1134 log Kow used: 1.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 312.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-006 atm-m3/mole Group Method: 1.02E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.317E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (KowWin est) Log Kaw used: -3.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3045 Biowin2 (Non-Linear Model) : 0.0586 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3177 (weeks-months) Biowin4 (Primary Survey Model) : 3.6551 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5718 Biowin6 (MITI Non-Linear Model): 0.0201 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6482 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): 11.6 Pa (0.0873 mm Hg) Log Koa (Koawin est ): 5.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.58E-007 Octanol/air (Koa) model: 1.1E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.31E-006 Mackay model : 2.06E-005 Octanol/air (Koa) model: 8.83E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.5858 E-12 cm3/molecule-sec Half-Life = 1.915 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.978 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.5E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 115.5 Log Koc: 2.063 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 = 0.702 (BCF = 5.04) log Kow used: 1.82 (estimated) Volatilization from Water: Henry LC: 0.000102 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.311 hours Half-Life from Model Lake : 193.8 hours (8.073 days) Removal In Wastewater Treatment: Total removal: 6.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 percent Total to Air: 4.96 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.86 46 1000 Water 34.5 900 1000 Soil 60.6 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 485 hr
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