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1-{4-[Benzyl(2-phenylethyl)amino]-1-piperidinyl}-2-(3-methylphenoxy)ethanone
Cc1cccc(c1)OCC(=O)N2CCC(CC2)N(CCc3ccccc3)Cc4ccccc4
InChI=1S/C29H34N2O2/c1-24-9-8-14-28(21-24)33-23-29(32)30-19-16-27(17-20-30)31(22-26-12-6-3-7-13-26)18-15-25-10-4-2-5-11-25/h2-14,21,27H,15-20,22-23H2,1H3
LHKQJQZZXYTVEZ-UHFFFAOYSA-N
CSID:2186078, http://www.chemspider.com/Chemical-Structure.2186078.html (accessed 07:02, May 28, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.60 (Adapted Stein & Brown method) Melting Pt (deg C): 243.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-012 (Modified Grain method) Subcooled liquid VP: 5.77E-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): 0.03458 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.039456 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.07E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.210E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -12.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.962 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0392 Biowin2 (Non-Linear Model) : 0.9851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7483 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0764 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1323 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4178 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): 7.69E-008 Pa (5.77E-010 mm Hg) Log Koa (Koawin est ): 17.962 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 39 Octanol/air (Koa) model: 2.25E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.2988 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.607 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.399E+007 Log Koc: 7.146 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 = 3.521 (BCF = 3316) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 8.07E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.526E+011 hours (6.36E+009 days) Half-Life from Model Lake : 1.665E+012 hours (6.938E+010 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 2.49e-005 1.21 1000 Water 2.01 4.32e+003 1000 Soil 71.3 8.64e+003 1000 Sediment 26.6 3.89e+004 0 Persistence Time: 1.1e+004 hr
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