Try beta.chemspider
- 2 of 2 defined stereocentres
(2S,3S)-2-(2-Chlorophenyl)-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxylic acid
Clc1ccccc1[C@H]2N(C(=O)CC[C@@H]2C(=O)O)CCOC
InChI=1S/C15H18ClNO4/c1-21-9-8-17-13(18)7-6-11(15(19)20)14(17)10-4-2-3-5-12(10)16/h2-5,11,14H,6-9H2,1H3,(H,19,20)/t11-,14+/m0/s1
FOOHABSZVAISCF-SMDDNHRTSA-N
CSID:6331986, http://www.chemspider.com/Chemical-Structure.6331986.html (accessed 14:33, Jun 16, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.85 (Adapted Stein & Brown method) Melting Pt (deg C): 196.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-009 (Modified Grain method) Subcooled liquid VP: 1.98E-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): 477.9 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7851.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.652E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -13.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3522 Biowin2 (Non-Linear Model) : 0.0285 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6053 (weeks-months) Biowin4 (Primary Survey Model) : 3.8139 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2743 Biowin6 (MITI Non-Linear Model): 0.0565 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7813 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): 2.64E-005 Pa (1.98E-007 mm Hg) Log Koa (Koawin est ): 15.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.114 Octanol/air (Koa) model: 769 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.804 Mackay model : 0.901 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.7376 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.303 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 78.74 Log Koc: 1.896 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 2.9E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.565E+012 hours (1.485E+011 days) Half-Life from Model Lake : 3.889E+013 hours (1.62E+012 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 2.22e-008 4.61 1000 Water 31.5 900 1000 Soil 68.4 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.22e+003 hr
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