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Ethyl 1-(3-aminobenzyl)-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)Cc2cccc(c2)N
InChI=1S/C15H22N2O2/c1-2-19-15(18)13-6-8-17(9-7-13)11-12-4-3-5-14(16)10-12/h3-5,10,13H,2,6-9,11,16H2,1H3
WXYBQSXOZUFNJY-UHFFFAOYSA-N
CSID:2079447, http://www.chemspider.com/Chemical-Structure.2079447.html (accessed 15:58, May 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.40 (Adapted Stein & Brown method) Melting Pt (deg C): 137.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-006 (Modified Grain method) Subcooled liquid VP: 2.77E-005 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): 3007 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6494.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.319E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -9.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3578 Biowin2 (Non-Linear Model) : 0.3171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3699 (weeks-months) Biowin4 (Primary Survey Model) : 3.3018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1512 Biowin6 (MITI Non-Linear Model): 0.0454 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2280 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): 0.00369 Pa (2.77E-005 mm Hg) Log Koa (Koawin est ): 12.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000812 Octanol/air (Koa) model: 0.249 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0285 Mackay model : 0.061 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 301.4519 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.547 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0448 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1120 Log Koc: 3.049 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.954 (BCF = 9.002) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 3.4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.789E+008 hours (1.162E+007 days) Half-Life from Model Lake : 3.043E+009 hours (1.268E+008 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 3.2e-005 0.852 1000 Water 20.5 900 1000 Soil 79.4 1.8e+003 1000 Sediment 0.0957 8.1e+003 0 Persistence Time: 1.5e+003 hr
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