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Ethyl 1-{[(2-ethoxybenzoyl)oxy]acetyl}-4-piperidinecarboxylate
CCOc1ccccc1C(=O)OCC(=O)N2CCC(CC2)C(=O)OCC
InChI=1S/C19H25NO6/c1-3-24-16-8-6-5-7-15(16)19(23)26-13-17(21)20-11-9-14(10-12-20)18(22)25-4-2/h5-8,14H,3-4,9-13H2,1-2H3
RCGIXFHDEYIWCT-UHFFFAOYSA-N
CSID:2836424, http://www.chemspider.com/Chemical-Structure.2836424.html (accessed 12:31, Apr 24, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.80 (Adapted Stein & Brown method) Melting Pt (deg C): 158.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-008 (Modified Grain method) Subcooled liquid VP: 6.61E-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): 17.08 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 299.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.867E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -11.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2650 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5642 (weeks-months) Biowin4 (Primary Survey Model) : 4.0639 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9136 Biowin6 (MITI Non-Linear Model): 0.8532 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1136 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): 8.81E-005 Pa (6.61E-007 mm Hg) Log Koa (Koawin est ): 14.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.034 Octanol/air (Koa) model: 104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.551 Mackay model : 0.731 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.0637 E-12 cm3/molecule-sec Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.913 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.641 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 960.2 Log Koc: 2.982 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.456E-002 L/mol-sec Kb Half-Life at pH 8: 84.837 days Kb Half-Life at pH 7: 2.323 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.534 (BCF = 34.23) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 4.61E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.421E+010 hours (1.009E+009 days) Half-Life from Model Lake : 2.641E+011 hours (1.1E+010 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 8.99e-007 5.82 1000 Water 13.3 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.242 8.1e+003 0 Persistence Time: 1.76e+003 hr
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