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1-(5-Chloro-2-methoxybenzoyl)-4-piperidinecarboxylic acid
COc1ccc(cc1C(=O)N2CCC(CC2)C(=O)O)Cl
InChI=1S/C14H16ClNO4/c1-20-12-3-2-10(15)8-11(12)13(17)16-6-4-9(5-7-16)14(18)19/h2-3,8-9H,4-7H2,1H3,(H,18,19)
HMRKEUYIAAVWCU-UHFFFAOYSA-N
CSID:16823405, http://www.chemspider.com/Chemical-Structure.16823405.html (accessed 13:10, May 31, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.73 (Adapted Stein & Brown method) Melting Pt (deg C): 184.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-008 (Modified Grain method) Subcooled liquid VP: 8.34E-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): 250.1 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 961.85 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 : 3.59E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.788E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -12.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8381 Biowin2 (Non-Linear Model) : 0.9128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5869 (weeks-months) Biowin4 (Primary Survey Model) : 3.9209 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4520 Biowin6 (MITI Non-Linear Model): 0.1481 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5757 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): 0.000111 Pa (8.34E-007 mm Hg) Log Koa (Koawin est ): 14.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.027 Octanol/air (Koa) model: 167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.494 Mackay model : 0.683 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.5208 E-12 cm3/molecule-sec Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.514 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 69.96 Log Koc: 1.845 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: 2.00 (estimated) Volatilization from Water: Henry LC: 3.59E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.814E+011 hours (1.173E+010 days) Half-Life from Model Lake : 3.07E+012 hours (1.279E+011 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 8.02e-008 7.03 1000 Water 23 900 1000 Soil 76.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 1.42e+003 hr
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