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4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-yl acetate
Fc1ccc(cc1)c3nc(C#CCCOC(C)=O)n(CCCc2ccccc2)c3c4ccncc4
InChI=1S/C29H26FN3O2/c1-22(34)35-21-6-5-11-27-32-28(24-12-14-26(30)15-13-24)29(25-16-18-31-19-17-25)33(27)20-7-10-23-8-3-2-4-9-23/h2-4,8-9,12-19H,6-7,10,20-21H2,1H3
ZCLLWLYRFGXXFY-UHFFFAOYSA-N
Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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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) = 6.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.75 (Adapted Stein & Brown method) Melting Pt (deg C): 280.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.91E-015 (Modified Grain method) Subcooled liquid VP: 4.64E-012 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): 0.00227 log Kow used: 6.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0079076 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Propargyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.873E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.68 (KowWin est) Log Kaw used: -11.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0827 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6322 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3332 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1020 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5292 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): 6.19E-010 Pa (4.64E-012 mm Hg) Log Koa (Koawin est ): 18.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.85E+003 Octanol/air (Koa) model: 6.03E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.9725 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.668 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.814E+007 Log Koc: 7.449 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.412E-002 L/mol-sec Kb Half-Life at pH 8: 85.228 days Kb Half-Life at pH 7: 2.333 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.445 (BCF = 2.785e+004) log Kow used: 6.68 (estimated) Volatilization from Water: Henry LC: 4.77E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.654E+010 hours (1.106E+009 days) Half-Life from Model Lake : 2.895E+011 hours (1.206E+010 days) Removal In Wastewater Treatment: Total removal: 93.64 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.86 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 0.0073 3.32 1000 Water 0.841 4.32e+003 1000 Soil 48 8.64e+003 1000 Sediment 51.1 3.89e+004 0 Persistence Time: 1.2e+004 hr
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