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- 3 of 4 defined stereocentres
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl hydroxy(phenyl)acetate
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(c3ccccc3)O
InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15?
ZTVIKZXZYLEVOL-MCOXGKPRSA-N
CSID:16498795, http://www.chemspider.com/Chemical-Structure.16498795.html (accessed 02:01, Apr 27, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.69 (Adapted Stein & Brown method) Melting Pt (deg C): 132.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-007 (Modified Grain method) MP (exp database): 99.5 deg C Subcooled liquid VP: 8.3E-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): 1.07e+004 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1e+004 mg/L (15 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17131 mg/L Wat Sol (Exper. database match) = 10000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.78E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.282E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -7.445 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8722 Biowin2 (Non-Linear Model) : 0.9796 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6581 (weeks-months) Biowin4 (Primary Survey Model) : 3.5258 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4610 Biowin6 (MITI Non-Linear Model): 0.2022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6013 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 (8.3E-007 mm Hg) Log Koa (Koawin est ): 8.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0271 Octanol/air (Koa) model: 0.00018 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.495 Mackay model : 0.684 Octanol/air (Koa) model: 0.0142 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.4050 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.198 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.59 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 356.9 Log Koc: 2.553 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.201E-001 L/mol-sec Kb Half-Life at pH 8: 66.816 days Kb Half-Life at pH 7: 1.829 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.259 (BCF = 0.5507) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 8.78E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.107E+006 hours (4.611E+004 days) Half-Life from Model Lake : 1.207E+007 hours (5.03E+005 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.0147 4.39 1000 Water 34.8 900 1000 Soil 65.1 1.8e+003 1000 Sediment 0.0843 8.1e+003 0 Persistence Time: 1.12e+003 hr
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