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Methyl 1-(3-methoxy-3-oxopropyl)-4-[phenyl(propionyl)amino]-4-piperidinecarboxylate
CCC(=O)N(c1ccccc1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC
InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3
ZTVQQQVZCWLTDF-UHFFFAOYSA-N
CSID:54803, http://www.chemspider.com/Chemical-Structure.54803.html (accessed 03:30, Jul 27, 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.86 (Adapted Stein & Brown method) Melting Pt (deg C): 173.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-008 (Modified Grain method) Subcooled liquid VP: 4.17E-007 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): 249 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9239.1 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 : 1.29E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.427E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -12.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.728 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8657 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1486 (months ) Biowin4 (Primary Survey Model) : 3.5314 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6585 Biowin6 (MITI Non-Linear Model): 0.4723 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6969 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): 5.56E-005 Pa (4.17E-007 mm Hg) Log Koa (Koawin est ): 13.728 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.054 Octanol/air (Koa) model: 13.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.661 Mackay model : 0.812 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.3169 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.113 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 663.1 Log Koc: 2.822 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.782E-002 L/mol-sec Kb Half-Life at pH 8: 118.289 days Kb Half-Life at pH 7: 3.239 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.413 (BCF = 2.591) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 1.29E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.806E+010 hours (3.669E+009 days) Half-Life from Model Lake : 9.607E+011 hours (4.003E+010 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 4.23e-007 2.23 1000 Water 35.7 1.44e+003 1000 Soil 64.2 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.46e+003 hr
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