Ethyl 4-phenyl-1-(2-phenylethyl)-4-piperidinecarboxylate
CCOC(=O)C1(CCN(CC1)CCc2ccccc2)c3ccccc3
InChI=1S/C22H27NO2/c1-2-25-21(24)22(20-11-7-4-8-12-20)14-17-23(18-15-22)16-13-19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3
IUNKCJPURQMGKG-UHFFFAOYSA-N
CSID:2294381, http://www.chemspider.com/Chemical-Structure.2294381.html (accessed 09:46, Mar 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.47 (Adapted Stein & Brown method) Melting Pt (deg C): 160.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.09E-008 (Modified Grain method) Subcooled liquid VP: 1.98E-006 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): 3.998 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.985E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -7.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6827 Biowin2 (Non-Linear Model) : 0.9259 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0959 (months ) Biowin4 (Primary Survey Model) : 3.0896 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2393 Biowin6 (MITI Non-Linear Model): 0.0903 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5485 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): 0.000264 Pa (1.98E-006 mm Hg) Log Koa (Koawin est ): 12.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0114 Octanol/air (Koa) model: 0.583 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.291 Mackay model : 0.476 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.8295 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.138 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.384 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.83E+005 Log Koc: 5.452 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.680E-004 L/mol-sec Kb Half-Life at pH 8: 81.939 years Kb Half-Life at pH 7: 819.392 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.153 (BCF = 1423) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 1.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.044E+006 hours (4.351E+004 days) Half-Life from Model Lake : 1.139E+007 hours (4.747E+005 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.00535 2.28 1000 Water 6.47 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 19.7 1.3e+004 0 Persistence Time: 3.28e+003 hr
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