- 4 of 4 defined stereocentres
Methyl (1R,2R,3S,5S)-3-[(2-hydroxybenzoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
O=C(O[C@H]1C[C@H]2N(C)[C@@H]([C@H]1C(=O)OC)CC2)c3ccccc3O
InChI=1S/C17H21NO5/c1-18-10-7-8-12(18)15(17(21)22-2)14(9-10)23-16(20)11-5-3-4-6-13(11)19/h3-6,10,12,14-15,19H,7-9H2,1-2H3/t10-,12+,14-,15+/m0/s1
PEISRHQJLATJPJ-MMMKDXCPSA-N
CSID:8695057, http://www.chemspider.com/Chemical-Structure.8695057.html (accessed 03:57, Apr 18, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.46 (Adapted Stein & Brown method) Melting Pt (deg C): 143.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-007 (Modified Grain method) Subcooled liquid VP: 2.05E-006 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): 1118 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1155.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.849E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -9.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8544 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5754 (weeks-months) Biowin4 (Primary Survey Model) : 3.5966 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5716 Biowin6 (MITI Non-Linear Model): 0.1913 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5574 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): 0.000273 Pa (2.05E-006 mm Hg) Log Koa (Koawin est ): 12.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.011 Octanol/air (Koa) model: 1.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.284 Mackay model : 0.468 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.7695 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.570 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3124 Log Koc: 3.495 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 = 1.568 (BCF = 36.95) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 4.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.433E+008 hours (1.014E+007 days) Half-Life from Model Lake : 2.654E+009 hours (1.106E+008 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 4.88e-005 3.14 1000 Water 13.1 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.261 8.1e+003 0 Persistence Time: 1.77e+003 hr
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