Try beta.chemspider
Methyl 4-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.2]octane-1-carboxylate
COC(=O)C12CCC(CC1)(CC2)NC(=O)OCc3ccccc3
InChI=1S/C18H23NO4/c1-22-15(20)17-7-10-18(11-8-17,12-9-17)19-16(21)23-13-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3,(H,19,21)
KLNFWPRNJYVETC-UHFFFAOYSA-N
CSID:16180887, http://www.chemspider.com/Chemical-Structure.16180887.html (accessed 01:54, Apr 27, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.84 (Adapted Stein & Brown method) Melting Pt (deg C): 118.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-006 (Modified Grain method) Subcooled liquid VP: 3.02E-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): 4.975 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.591 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.030E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -9.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6104 Biowin2 (Non-Linear Model) : 0.8747 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1891 (months ) Biowin4 (Primary Survey Model) : 3.5104 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3076 Biowin6 (MITI Non-Linear Model): 0.2575 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7265 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): 0.00403 Pa (3.02E-005 mm Hg) Log Koa (Koawin est ): 12.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000745 Octanol/air (Koa) model: 1.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0262 Mackay model : 0.0563 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.7242 E-12 cm3/molecule-sec Half-Life = 0.516 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.193 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0412 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2271 Log Koc: 3.356 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.239E-002 L/mol-sec Kb Half-Life at pH 8: 1.773 years Kb Half-Life at pH 7: 17.731 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.267 (BCF = 184.7) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 2.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.42E+007 hours (1.842E+006 days) Half-Life from Model Lake : 4.822E+008 hours (2.009E+007 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.000114 12.4 1000 Water 8.68 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.8 1.3e+004 0 Persistence Time: 2.9e+003 hr
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