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[1-Ethyl-4-hydroxy-4-(4-phenoxyphenyl)-3-piperidinyl](4-phenoxyphenyl)methanone
CCN1CCC(C(C1)C(=O)c2ccc(cc2)Oc3ccccc3)(c4ccc(cc4)Oc5ccccc5)O
InChI=1S/C32H31NO4/c1-2-33-22-21-32(35,25-15-19-29(20-16-25)37-27-11-7-4-8-12-27)30(23-33)31(34)24-13-17-28(18-14-24)36-26-9-5-3-6-10-26/h3-20,30,35H,2,21-23H2,1H3
VZAAVPMTYOEAIJ-UHFFFAOYSA-N
CSID:343777, http://www.chemspider.com/Chemical-Structure.343777.html (accessed 07:50, Jul 6, 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) = 6.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.08 (Adapted Stein & Brown method) Melting Pt (deg C): 269.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.03E-017 (Modified Grain method) Subcooled liquid VP: 2.94E-014 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): 0.01021 log Kow used: 6.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19234 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.40E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.836E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.90 (KowWin est) Log Kaw used: -15.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6502 Biowin2 (Non-Linear Model) : 0.4244 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5467 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8359 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0040 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2644 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): 3.92E-012 Pa (2.94E-014 mm Hg) Log Koa (Koawin est ): 22.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.65E+005 Octanol/air (Koa) model: 5.07E+009 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 = 150.9489 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.850 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6.214E+005 Log Koc: 5.793 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 = 3.775 (BCF = 5958) log Kow used: 6.90 (estimated) Volatilization from Water: Henry LC: 9.4E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.384E+014 hours (5.766E+012 days) Half-Life from Model Lake : 1.51E+015 hours (6.29E+013 days) Removal In Wastewater Treatment: Total removal: 93.80 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.02 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 0.000464 1.7 1000 Water 0.689 4.32e+003 1000 Soil 53 8.64e+003 1000 Sediment 46.3 3.89e+004 0 Persistence Time: 1.43e+004 hr
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