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Ethyl 1-(chloroacetyl)-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)C(=O)CCl
InChI=1S/C10H16ClNO3/c1-2-15-10(14)8-3-5-12(6-4-8)9(13)7-11/h8H,2-7H2,1H3
QEHUOCAVXLYCAU-UHFFFAOYSA-N
CSID:643933, http://www.chemspider.com/Chemical-Structure.643933.html (accessed 01:07, Jul 7, 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) = 1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.09 (Adapted Stein & Brown method) Melting Pt (deg C): 96.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.95E-005 (Modified Grain method) Subcooled liquid VP: 0.000297 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): 1801 log Kow used: 1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.016E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.41 (KowWin est) Log Kaw used: -8.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9092 Biowin2 (Non-Linear Model) : 0.9901 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5956 (weeks-months) Biowin4 (Primary Survey Model) : 3.8443 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6789 Biowin6 (MITI Non-Linear Model): 0.5417 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0428 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): 0.0396 Pa (0.000297 mm Hg) Log Koa (Koawin est ): 10.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.58E-005 Octanol/air (Koa) model: 0.00249 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00273 Mackay model : 0.00602 Octanol/air (Koa) model: 0.166 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.0842 E-12 cm3/molecule-sec Half-Life = 0.356 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.266 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00438 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 119 Log Koc: 2.075 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 = 0.389 (BCF = 2.45) log Kow used: 1.41 (estimated) Volatilization from Water: Henry LC: 6.19E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.446E+007 hours (6.025E+005 days) Half-Life from Model Lake : 1.577E+008 hours (6.572E+006 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.000731 8.53 1000 Water 34.6 900 1000 Soil 65.3 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.16e+003 hr
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