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[5-(4-Fluorophenyl)-3-pyridinyl]methanol
c1cc(ccc1c2cc(cnc2)CO)F
InChI=1S/C12H10FNO/c13-12-3-1-10(2-4-12)11-5-9(8-15)6-14-7-11/h1-7,15H,8H2
AGTFTHJYSZRWJK-UHFFFAOYSA-N
CSID:11194263, http://www.chemspider.com/Chemical-Structure.11194263.html (accessed 03:22, Jul 4, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.47 (Adapted Stein & Brown method) Melting Pt (deg C): 111.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-006 (Modified Grain method) Subcooled liquid VP: 8.57E-006 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): 1105 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36331 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-011 atm-m3/mole Group Method: 1.17E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.904E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -8.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1550 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2889 (weeks-months) Biowin4 (Primary Survey Model) : 3.6787 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2544 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9346 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): 0.00114 Pa (8.57E-006 mm Hg) Log Koa (Koawin est ): 10.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00263 Octanol/air (Koa) model: 0.0167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0866 Mackay model : 0.174 Octanol/air (Koa) model: 0.572 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.3307 E-12 cm3/molecule-sec Half-Life = 1.690 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.275 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 958.2 Log Koc: 2.981 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 = 0.076 (BCF = 1.19) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 1.17E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.134E+007 hours (2.972E+006 days) Half-Life from Model Lake : 7.782E+008 hours (3.243E+007 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.000131 40.6 1000 Water 25.9 900 1000 Soil 74 1.8e+003 1000 Sediment 0.0851 8.1e+003 0 Persistence Time: 1.35e+003 hr
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