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- 1 of 4 defined stereocentres
Methyl (3S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CN1C2CCC1C([C@H](C2)OC(=O)c3ccccc3)C(=O)OC
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15?/m0/s1
ZPUCINDJVBIVPJ-YFXXHVASSA-N
Date of deprecation: 17:12, Mar 21, 2017 Reason for deprecation: Deprecate record: 3 undefined stereocentres
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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) = 2.17 Log Kow (Exper. database match) = 2.30 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.63 (Adapted Stein & Brown method) Melting Pt (deg C): 89.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-005 (Modified Grain method) MP (exp database): 98 deg C VP (exp database): 1.91E-07 mm Hg at 25 deg C Subcooled liquid VP: 1.01E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1298 log Kow used: 2.30 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1800 mg/L (22 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1007.9 mg/L Wat Sol (Exper. database match) = 1800.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-011 atm-m3/mole Group Method: Incomplete Exper Database: 4.24E-11 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.967E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (exp database) Log Kaw used: -8.761 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8743 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5764 (weeks-months) Biowin4 (Primary Survey Model) : 3.5849 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5631 Biowin6 (MITI Non-Linear Model): 0.2062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5154 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): 0.000135 Pa (1.01E-006 mm Hg) Log Koa (Koawin est ): 11.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0223 Octanol/air (Koa) model: 0.0282 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.446 Mackay model : 0.641 Octanol/air (Koa) model: 0.693 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.0261 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.421 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1889 Log Koc: 3.276 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.020E-003 L/mol-sec Kb Half-Life at pH 8: 5.463 years Kb Half-Life at pH 7: 54.634 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.071 (BCF = 11.78) log Kow used: 2.30 (expkow database) Volatilization from Water: Henry LC: 4.24E-011 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.405E+007 hours (1.002E+006 days) Half-Life from Model Lake : 2.624E+008 hours (1.093E+007 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 0.000375 4.84 1000 Water 18.3 900 1000 Soil 81.6 1.8e+003 1000 Sediment 0.107 8.1e+003 0 Persistence Time: 1.56e+003 hr
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