- 4 of 5 defined stereocentres
(1R,3S,5R,6S)-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate
CN1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)O)OC(=O)C(CO)c3ccccc3
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14?,15+,16-/m0/s1
WTQYWNWRJNXDEG-VXUTWAGNSA-N
CSID:20126552, http://www.chemspider.com/Chemical-Structure.20126552.html (accessed 11:20, Dec 6, 2023)
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) = 0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.38 (Adapted Stein & Brown method) Melting Pt (deg C): 164.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-010 (Modified Grain method) Subcooled liquid VP: 9.78E-009 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): 2.529e+004 log Kow used: 0.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58067 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 : 9.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.640E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.78 (KowWin est) Log Kaw used: -12.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0713 Biowin2 (Non-Linear Model) : 0.9942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6768 (weeks-months) Biowin4 (Primary Survey Model) : 3.5434 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5749 Biowin6 (MITI Non-Linear Model): 0.2366 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3975 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): 1.3E-006 Pa (9.78E-009 mm Hg) Log Koa (Koawin est ): 13.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3 Octanol/air (Koa) model: 3.62 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.8708 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.919 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.49 Log Koc: 1.538 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.286E-003 L/mol-sec Kb Half-Life at pH 8: 9.609 years Kb Half-Life at pH 7: 96.093 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.78 (estimated) Volatilization from Water: Henry LC: 9.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.024E+011 hours (4.267E+009 days) Half-Life from Model Lake : 1.117E+012 hours (4.655E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.41e-005 3.84 1000 Water 42.7 900 1000 Soil 57.2 1.8e+003 1000 Sediment 0.0869 8.1e+003 0 Persistence Time: 1.02e+003 hr
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