- 1 of 1 defined stereocentres
Ethyl (3S)-2-oxo-3-piperidinecarboxylate
CCOC(=O)[C@H]1CCCNC1=O
InChI=1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
DUMNOWYWTAYLJN-LURJTMIESA-N
CSID:645846, http://www.chemspider.com/Chemical-Structure.645846.html (accessed 15:29, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.96 (Adapted Stein & Brown method) Melting Pt (deg C): 107.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.12E-005 (Modified Grain method) Subcooled liquid VP: 0.000392 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): 4.684e+004 log Kow used: 0.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7345e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.943E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.13 (KowWin est) Log Kaw used: -8.608 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0504 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9068 (weeks ) Biowin4 (Primary Survey Model) : 4.0351 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7946 Biowin6 (MITI Non-Linear Model): 0.8748 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0659 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0523 Pa (0.000392 mm Hg) Log Koa (Koawin est ): 8.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.74E-005 Octanol/air (Koa) model: 0.000134 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00207 Mackay model : 0.00457 Octanol/air (Koa) model: 0.0106 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.3201 E-12 cm3/molecule-sec Half-Life = 0.584 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.006 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00332 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.43 Log Koc: 1.438 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.639E-003 L/mol-sec Kb Half-Life at pH 8: 13.400 years Kb Half-Life at pH 7: 133.996 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.13 (estimated) Volatilization from Water: Henry LC: 6.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.27E+007 hours (5.293E+005 days) Half-Life from Model Lake : 1.386E+008 hours (5.775E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00141 14 1000 Water 38.3 360 1000 Soil 61.6 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 583 hr
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