Try beta.chemspider
(2-{[1-(Methoxycarbonyl)-1,2,3,4-tetrahydro-6-quinolinyl]amino}-2-oxoethoxy)acetic acid
COC(=O)N1CCCc2c1ccc(c2)NC(=O)COCC(=O)O
InChI=1S/C15H18N2O6/c1-22-15(21)17-6-2-3-10-7-11(4-5-12(10)17)16-13(18)8-23-9-14(19)20/h4-5,7H,2-3,6,8-9H2,1H3,(H,16,18)(H,19,20)
OSIDQEGSVJXGHN-UHFFFAOYSA-N
CSID:4471459, http://www.chemspider.com/Chemical-Structure.4471459.html (accessed 07:26, Apr 26, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.18 (Adapted Stein & Brown method) Melting Pt (deg C): 220.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.77E-011 (Modified Grain method) Subcooled liquid VP: 1.07E-008 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): 469.4 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4246.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.924E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -13.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6638 Biowin2 (Non-Linear Model) : 0.4808 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6670 (weeks-months) Biowin4 (Primary Survey Model) : 4.0891 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1267 Biowin6 (MITI Non-Linear Model): 0.0542 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4780 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): 1.43E-006 Pa (1.07E-008 mm Hg) Log Koa (Koawin est ): 14.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1 Octanol/air (Koa) model: 84.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.0368 E-12 cm3/molecule-sec Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.466 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.847E-019 L/mol-sec Kb Half-Life at pH 8: 1.189E+017 years Kb Half-Life at pH 7: 1.189E+018 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 2.29E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.59E+011 hours (1.913E+010 days) Half-Life from Model Lake : 5.007E+012 hours (2.086E+011 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 3.18e-006 6.93 1000 Water 32.7 900 1000 Soil 67.2 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.19e+003 hr
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