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Ethyl 4-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.2]octane-1-carboxylate
O=C(OCC)C23CCC(NC(=O)OCc1ccccc1)(CC2)CC3
InChI=1S/C19H25NO4/c1-2-23-16(21)18-8-11-19(12-9-18,13-10-18)20-17(22)24-14-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,20,22)
MUYWBXXEGITRCE-UHFFFAOYSA-N
CSID:8791868, http://www.chemspider.com/Chemical-Structure.8791868.html (accessed 23:28, Apr 25, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.45 (Adapted Stein & Brown method) Melting Pt (deg C): 127.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-006 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 1.563 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4245 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.213E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -8.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6037 Biowin2 (Non-Linear Model) : 0.8512 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1581 (months ) Biowin4 (Primary Survey Model) : 3.4902 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3153 Biowin6 (MITI Non-Linear Model): 0.2622 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7005 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): 0.00211 Pa (1.58E-005 mm Hg) Log Koa (Koawin est ): 13.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00142 Octanol/air (Koa) model: 4.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0489 Mackay model : 0.102 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.1682 E-12 cm3/molecule-sec Half-Life = 0.482 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.790 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0756 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4189 Log Koc: 3.622 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.171E-002 L/mol-sec Kb Half-Life at pH 8: 1.875 years Kb Half-Life at pH 7: 18.749 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.645 (BCF = 441.3) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 3.13E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.405E+007 hours (1.419E+006 days) Half-Life from Model Lake : 3.715E+008 hours (1.548E+007 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.000149 11.6 1000 Water 7.99 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 5.43 1.3e+004 0 Persistence Time: 3.02e+003 hr
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