1-(4-Benzyl-1-piperidinyl)-2-(4-methoxyphenoxy)ethanone
COc1ccc(cc1)OCC(=O)N2CCC(CC2)Cc3ccccc3
InChI=1S/C21H25NO3/c1-24-19-7-9-20(10-8-19)25-16-21(23)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3
VILSSLWYZWMRKR-UHFFFAOYSA-N
CSID:647635, http://www.chemspider.com/Chemical-Structure.647635.html (accessed 01:55, Apr 19, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.01 (Adapted Stein & Brown method) Melting Pt (deg C): 181.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.94E-009 (Modified Grain method) Subcooled liquid VP: 2.93E-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): 1.456 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0182 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.129E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -9.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2427 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2258 (months ) Biowin4 (Primary Survey Model) : 3.6540 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3788 Biowin6 (MITI Non-Linear Model): 0.1795 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6324 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): 3.91E-005 Pa (2.93E-007 mm Hg) Log Koa (Koawin est ): 13.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0768 Octanol/air (Koa) model: 11.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.735 Mackay model : 0.86 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.5542 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.120 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.118E+004 Log Koc: 4.787 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 = 2.629 (BCF = 425.8) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 1.08E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.988E+007 hours (4.162E+006 days) Half-Life from Model Lake : 1.09E+009 hours (4.54E+007 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.000229 4.24 1000 Water 8.03 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 5.2 1.3e+004 0 Persistence Time: 3.01e+003 hr
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