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Ethyl 1-(4-acetoxybenzoyl)-3-piperidinecarboxylate
CCOC(=O)C1CCCN(C1)C(=O)c2ccc(cc2)OC(=O)C
InChI=1S/C17H21NO5/c1-3-22-17(21)14-5-4-10-18(11-14)16(20)13-6-8-15(9-7-13)23-12(2)19/h6-9,14H,3-5,10-11H2,1-2H3
LIOQJXOPKMCLRP-UHFFFAOYSA-N
CSID:2177973, http://www.chemspider.com/Chemical-Structure.2177973.html (accessed 02:54, Apr 25, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.54 (Adapted Stein & Brown method) Melting Pt (deg C): 126.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-007 (Modified Grain method) Subcooled liquid VP: 4.87E-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): 372.5 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 416.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.19E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.370E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -10.766 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.406 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1540 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7196 (weeks-months) Biowin4 (Primary Survey Model) : 4.0503 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7506 Biowin6 (MITI Non-Linear Model): 0.7005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3436 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): 0.000649 Pa (4.87E-006 mm Hg) Log Koa (Koawin est ): 12.406 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00462 Octanol/air (Koa) model: 0.625 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.143 Mackay model : 0.27 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.6933 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.050 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.206 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 257 Log Koc: 2.410 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.682E+000 L/mol-sec Kb Half-Life at pH 8: 2.179 days Kb Half-Life at pH 7: 21.787 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.566 (BCF = 3.682) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 4.19E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.497E+009 hours (1.04E+008 days) Half-Life from Model Lake : 2.724E+010 hours (1.135E+009 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 5.45e-006 8.1 1000 Water 30.1 900 1000 Soil 69.8 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.25e+003 hr
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