Methyl 4-anilino-1-benzyl-4-piperidinecarboxylate
COC(=O)C1(CCN(CC1)Cc2ccccc2)Nc3ccccc3
InChI=1S/C20H24N2O2/c1-24-19(23)20(21-18-10-6-3-7-11-18)12-14-22(15-13-20)16-17-8-4-2-5-9-17/h2-11,21H,12-16H2,1H3
NPNNCHCGYDKUTA-UHFFFAOYSA-N
CSID:2006571, http://www.chemspider.com/Chemical-Structure.2006571.html (accessed 03:34, Apr 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.95 (Adapted Stein & Brown method) Melting Pt (deg C): 165.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.67E-008 (Modified Grain method) Subcooled liquid VP: 2.16E-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): 129.3 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 238.65 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 : 8.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.532E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -9.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4005 Biowin2 (Non-Linear Model) : 0.5564 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0646 (months ) Biowin4 (Primary Survey Model) : 3.0686 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0216 Biowin6 (MITI Non-Linear Model): 0.0177 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7639 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): 0.000288 Pa (2.16E-006 mm Hg) Log Koa (Koawin est ): 12.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0104 Octanol/air (Koa) model: 1.57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.273 Mackay model : 0.455 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.6010 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.876 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.364 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.864E+004 Log Koc: 4.270 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.862 (BCF = 72.82) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 8.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.286E+008 hours (5.359E+006 days) Half-Life from Model Lake : 1.403E+009 hours (5.846E+007 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 5.91e-005 1.75 1000 Water 9.57 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.537 1.3e+004 0 Persistence Time: 2.79e+003 hr
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