- 2 of 4 defined stereocentres
Methyl (2S,3S)-3-(4-ethylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
O=C(OC)[C@H]2[C@@H](c1ccc(cc1)CC)CC3N(C)C2CC3
InChI=1S/C18H25NO2/c1-4-12-5-7-13(8-6-12)15-11-14-9-10-16(19(14)2)17(15)18(20)21-3/h5-8,14-17H,4,9-11H2,1-3H3/t14?,15-,16?,17+/m1/s1
UAMCGXVVAUEEEU-MYBQVCMBSA-N
CSID:8058059, http://www.chemspider.com/Chemical-Structure.8058059.html (accessed 09:30, Apr 18, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.82 (Adapted Stein & Brown method) Melting Pt (deg C): 122.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.23E-006 (Modified Grain method) Subcooled liquid VP: 5.86E-005 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): 66.45 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.481 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 : 8.24E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.546E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -6.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6890 Biowin2 (Non-Linear Model) : 0.8742 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2998 (weeks-months) Biowin4 (Primary Survey Model) : 3.2370 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1812 Biowin6 (MITI Non-Linear Model): 0.0404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1322 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): 0.00781 Pa (5.86E-005 mm Hg) Log Koa (Koawin est ): 10.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000384 Octanol/air (Koa) model: 0.00607 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0137 Mackay model : 0.0298 Octanol/air (Koa) model: 0.327 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.4193 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.275 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0217 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.186E+004 Log Koc: 4.340 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.146E-006 L/mol-sec Kb Half-Life at pH 8: 6980.589 years Kb Half-Life at pH 7: 6.981E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.318 (BCF = 208.2) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 8.24E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.205E+005 hours (5019 days) Half-Life from Model Lake : 1.314E+006 hours (5.476E+004 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 0.0454 4.55 1000 Water 12.5 900 1000 Soil 85 1.8e+003 1000 Sediment 2.45 8.1e+003 0 Persistence Time: 1.6e+003 hr
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