- 4 of 4 defined stereocentres
Methyl (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c3ccccc3)C(=O)OC
InChI=1S/C16H21NO2/c1-17-12-8-9-14(17)15(16(18)19-2)13(10-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15-/m0/s1
OMBOXYLBBHNWHL-YJNKXOJESA-N
CSID:149355, http://www.chemspider.com/Chemical-Structure.149355.html (accessed 04:03, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.52 (Adapted Stein & Brown method) Melting Pt (deg C): 109.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-005 (Modified Grain method) Subcooled liquid VP: 0.00021 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): 739.5 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 171.7 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 : 5.63E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.417E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -6.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7758 Biowin2 (Non-Linear Model) : 0.9723 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4586 (weeks-months) Biowin4 (Primary Survey Model) : 3.3509 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3281 Biowin6 (MITI Non-Linear Model): 0.1060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8081 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): 0.028 Pa (0.00021 mm Hg) Log Koa (Koawin est ): 9.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000107 Octanol/air (Koa) model: 0.000809 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00386 Mackay model : 0.0085 Octanol/air (Koa) model: 0.0608 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.1135 E-12 cm3/molecule-sec Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.372 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6984 Log Koc: 3.844 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 = 1.519 (BCF = 33.02) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 5.63E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.675E+005 hours (6978 days) Half-Life from Model Lake : 1.827E+006 hours (7.613E+004 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 0.0362 4.74 1000 Water 14.5 900 1000 Soil 85.2 1.8e+003 1000 Sediment 0.254 8.1e+003 0 Persistence Time: 1.56e+003 hr
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