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[4-(Diphenylmethyl)-1-piperazinyl][1-(2-hydroxy-3-methoxybenzyl)-4-piperidinyl]methanone
COc1cccc(c1O)CN2CCC(CC2)C(=O)N3CCN(CC3)C(c4ccccc4)c5ccccc5
InChI=1S/C31H37N3O3/c1-37-28-14-8-13-27(30(28)35)23-32-17-15-26(16-18-32)31(36)34-21-19-33(20-22-34)29(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,26,29,35H,15-23H2,1H3
BIDZQZMLGMXZDF-UHFFFAOYSA-N
CSID:2177669, http://www.chemspider.com/Chemical-Structure.2177669.html (accessed 02:16, May 17, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.02 (Adapted Stein & Brown method) Melting Pt (deg C): 278.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-016 (Modified Grain method) Subcooled liquid VP: 3.93E-013 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): 0.2828 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.986 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.453E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -20.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8132 Biowin2 (Non-Linear Model) : 0.7138 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5735 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8829 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3459 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4015 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): 5.24E-011 Pa (3.93E-013 mm Hg) Log Koa (Koawin est ): 24.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.73E+004 Octanol/air (Koa) model: 2.26E+012 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 = 284.0540 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.111 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 6.581E+007 Log Koc: 7.818 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 = 2.371 (BCF = 234.8) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.59E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.053E+019 hours (2.105E+018 days) Half-Life from Model Lake : 5.512E+020 hours (2.297E+019 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 1.95e-010 0.904 1000 Water 4.06 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 1.7 3.89e+004 0 Persistence Time: 8.11e+003 hr
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