Try beta.chemspider
- 2 of 2 defined stereocentres
Benzyl (1R,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
c1ccc(cc1)COC(=O)N2C3CCCC2CC(=O)C3
InChI=1S/C16H19NO3/c18-15-9-13-7-4-8-14(10-15)17(13)16(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2/t13-,14+
PECCPMURUGQWAT-OKILXGFUSA-N
CSID:9272857, http://www.chemspider.com/Chemical-Structure.9272857.html (accessed 10:54, Jun 16, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.14 (Adapted Stein & Brown method) Melting Pt (deg C): 139.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-006 (Modified Grain method) Subcooled liquid VP: 2.25E-005 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): 51.83 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 144.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.082E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -9.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8319 Biowin2 (Non-Linear Model) : 0.8150 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5480 (weeks-months) Biowin4 (Primary Survey Model) : 3.6297 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0821 Biowin6 (MITI Non-Linear Model): 0.0622 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3433 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): 0.003 Pa (2.25E-005 mm Hg) Log Koa (Koawin est ): 12.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.001 Octanol/air (Koa) model: 0.875 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0349 Mackay model : 0.0741 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.5834 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.815 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0545 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1905 Log Koc: 3.280 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.984E-022 L/mol-sec Kb Half-Life at pH 8: 2.751E+019 years Kb Half-Life at pH 7: 2.751E+020 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.580 (BCF = 37.98) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 6.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.546E+008 hours (6.443E+006 days) Half-Life from Model Lake : 1.687E+009 hours (7.028E+007 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 5.02e-005 1.63 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.271 8.1e+003 0 Persistence Time: 1.77e+003 hr
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