- 3 of 4 defined stereocentres
(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl (3S)-3-methyl-2-oxo-1,2,3,4-tetrahydro-3-quinolinecarboxylate
C[C@@]1(Cc2ccccc2NC1=O)C(=O)OC3C[C@H]4CC[C@@H](C3)N4C
InChI=1S/C19H24N2O3/c1-19(11-12-5-3-4-6-16(12)20-17(19)22)18(23)24-15-9-13-7-8-14(10-15)21(13)2/h3-6,13-15H,7-11H2,1-2H3,(H,20,22)/t13-,14+,15?,19-/m0/s1
HQZQXIVKGOJOLP-FKGKKHCZSA-N
CSID:165847, http://www.chemspider.com/Chemical-Structure.165847.html (accessed 23:24, Apr 19, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.89 (Adapted Stein & Brown method) Melting Pt (deg C): 203.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-009 (Modified Grain method) Subcooled liquid VP: 8.32E-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): 85.56 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 285.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.404E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -12.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6410 Biowin2 (Non-Linear Model) : 0.8516 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0176 (months ) Biowin4 (Primary Survey Model) : 3.2983 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2825 Biowin6 (MITI Non-Linear Model): 0.0426 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9934 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): 1.11E-005 Pa (8.32E-008 mm Hg) Log Koa (Koawin est ): 15.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.27 Octanol/air (Koa) model: 340 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.907 Mackay model : 0.956 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.8344 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.812 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2835 Log Koc: 3.453 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.484E-003 L/mol-sec Kb Half-Life at pH 8: 14.801 years Kb Half-Life at pH 7: 148.010 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.094 (BCF = 12.41) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 3.77E-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: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 3.57e-007 3.62 1000 Water 17 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 2.22e+003 hr
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