Try beta.chemspider
- 4 of 5 defined stereocentres
Methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate 8-oxide
C[N+]1([C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)OC)[O-]
InChI=1S/C17H21NO5/c1-18(21)12-8-9-13(18)15(17(20)22-2)14(10-12)23-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+,18?/m0/s1
CQWXYUZZXCRUDE-ZDSHMUBLSA-N
CSID:137430, http://www.chemspider.com/Chemical-Structure.137430.html (accessed 07:51, Jun 17, 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) = -0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.73 (Adapted Stein & Brown method) Melting Pt (deg C): 240.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-014 (Modified Grain method) Subcooled liquid VP: 2.5E-012 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): 5.373e+004 log Kow used: -0.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.584 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 : 3.43E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.022E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.89 (KowWin est) Log Kaw used: -18.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0715 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7936 (weeks ) Biowin4 (Primary Survey Model) : 3.8483 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5881 Biowin6 (MITI Non-Linear Model): 0.3221 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1217 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.33E-010 Pa (2.5E-012 mm Hg) Log Koa (Koawin est ): 17.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E+003 Octanol/air (Koa) model: 2.25E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.0261 E-12 cm3/molecule-sec Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.729 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2842 Log Koc: 3.454 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 = 0.500 (BCF = 3.162) log Kow used: -0.89 (estimated) Volatilization from Water: Henry LC: 3.43E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.055E+017 hours (1.273E+016 days) Half-Life from Model Lake : 3.333E+018 hours (1.389E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 4.62e-008 5.46 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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