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[4-(2-Methoxyphenyl)-1-piperazinyl]{1-[4-(2-methyl-2-propanyl)benzoyl]-4-piperidinyl}methanone
CC(C)(C)c1ccc(cc1)C(=O)N2CCC(CC2)C(=O)N3CCN(CC3)c4ccccc4OC
InChI=1S/C28H37N3O3/c1-28(2,3)23-11-9-21(10-12-23)26(32)30-15-13-22(14-16-30)27(33)31-19-17-29(18-20-31)24-7-5-6-8-25(24)34-4/h5-12,22H,13-20H2,1-4H3
UKRUTNWWHDVLLA-UHFFFAOYSA-N
CSID:2213649, http://www.chemspider.com/Chemical-Structure.2213649.html (accessed 10:50, May 4, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.34 (Adapted Stein & Brown method) Melting Pt (deg C): 256.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-013 (Modified Grain method) Subcooled liquid VP: 1.1E-010 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): 0.2112 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4847 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.532E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -13.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6898 Biowin2 (Non-Linear Model) : 0.5275 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5412 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2254 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0018 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5331 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): 1.47E-008 Pa (1.1E-010 mm Hg) Log Koa (Koawin est ): 17.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 205 Octanol/air (Koa) model: 1.16E+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 = 213.3892 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.601 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 : 1.259E+005 Log Koc: 5.100 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 = 2.692 (BCF = 492.3) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 1.33E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.479E+011 hours (3.949E+010 days) Half-Life from Model Lake : 1.034E+013 hours (4.308E+011 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 3.01e-005 1.2 1000 Water 3.67 4.32e+003 1000 Soil 91.8 8.64e+003 1000 Sediment 4.49 3.89e+004 0 Persistence Time: 8.46e+003 hr
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