- 1 of 4 defined stereocentres
Methyl (1R)-3-(benzoyloxy)-8-formyl-8-azabicyclo[3.2.1]octane-2-carboxylate
COC(=O)C1[C@H]2CCC(N2C=O)CC1OC(=O)c3ccccc3
InChI=1S/C17H19NO5/c1-22-17(21)15-13-8-7-12(18(13)10-19)9-14(15)23-16(20)11-5-3-2-4-6-11/h2-6,10,12-15H,7-9H2,1H3/t12?,13-,14?,15?/m1/s1
FPEWJDXCHAXYMI-MXTXEEQBSA-N
CSID:2299857, http://www.chemspider.com/Chemical-Structure.2299857.html (accessed 06:12, Apr 20, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.80 (Adapted Stein & Brown method) Melting Pt (deg C): 133.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-007 (Modified Grain method) Subcooled liquid VP: 6.35E-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): 922.3 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2244.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.64E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.354E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -11.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2831 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7461 (weeks-months) Biowin4 (Primary Survey Model) : 4.0581 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7326 Biowin6 (MITI Non-Linear Model): 0.4886 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0711 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): 0.000847 Pa (6.35E-006 mm Hg) Log Koa (Koawin est ): 12.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00354 Octanol/air (Koa) model: 1.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.113 Mackay model : 0.221 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.7613 E-12 cm3/molecule-sec Half-Life = 0.207 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.480 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 306.6 Log Koc: 2.487 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 = 0.222 (BCF = 1.667) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 6.64E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.571E+010 hours (6.545E+008 days) Half-Life from Model Lake : 1.714E+011 hours (7.14E+009 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 9.47e-007 4.96 1000 Water 38 900 1000 Soil 61.9 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight