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- Double-bond stereo
4-[(E)-2-(4-Fluorophenyl)-1-phenylvinyl]phenol
c1ccc(cc1)/C(=C\c2ccc(cc2)F)/c3ccc(cc3)O
InChI=1S/C20H15FO/c21-18-10-6-15(7-11-18)14-20(16-4-2-1-3-5-16)17-8-12-19(22)13-9-17/h1-14,22H/b20-14+
XBGNBGHOGMDZSV-XSFVSMFZSA-N
CSID:4948385, http://www.chemspider.com/Chemical-Structure.4948385.html (accessed 12:20, May 11, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.58 (Adapted Stein & Brown method) Melting Pt (deg C): 151.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-008 (Modified Grain method) Subcooled liquid VP: 9.21E-007 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): 1.902 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9628 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.73E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.561E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -7.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0432 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2290 (months ) Biowin4 (Primary Survey Model) : 3.4869 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0430 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1791 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): 0.000123 Pa (9.21E-007 mm Hg) Log Koa (Koawin est ): 12.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0244 Octanol/air (Koa) model: 1.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.469 Mackay model : 0.662 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.5023 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.048 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 302.399994 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.457 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.565 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.107E+006 Log Koc: 6.324 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 = 3.309 (BCF = 2036) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 6.73E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.482E+006 hours (6.176E+004 days) Half-Life from Model Lake : 1.617E+007 hours (6.738E+005 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 0.00128 0.0872 1000 Water 6.91 1.44e+003 1000 Soil 60 2.88e+003 1000 Sediment 33.1 1.3e+004 0 Persistence Time: 2.68e+003 hr
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