Try beta.chemspider
Trimethylsilyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)O[Si](C)(C)C
InChI=1S/C19H27NO4Si/c1-20-14-10-11-15(20)17(19(22)24-25(2,3)4)16(12-14)23-18(21)13-8-6-5-7-9-13/h5-9,14-17H,10-12H2,1-4H3
XJVQJFLZKCKXME-UHFFFAOYSA-N
CSID:484832, http://www.chemspider.com/Chemical-Structure.484832.html (accessed 01:39, Jul 4, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.57 (Adapted Stein & Brown method) Melting Pt (deg C): 111.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-006 (Modified Grain method) Subcooled liquid VP: 1.86E-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): 23.02 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 273.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.17E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.373E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -7.598 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6724 Biowin2 (Non-Linear Model) : 0.8221 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3077 (weeks-months) Biowin4 (Primary Survey Model) : 3.2720 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0472 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8464 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): 0.00248 Pa (1.86E-005 mm Hg) Log Koa (Koawin est ): 11.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00121 Octanol/air (Koa) model: 0.0847 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0419 Mackay model : 0.0882 Octanol/air (Koa) model: 0.871 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.2573 E-12 cm3/molecule-sec Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.410 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9881 Log Koc: 3.995 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.986E-003 L/mol-sec Kb Half-Life at pH 8: 5.511 years Kb Half-Life at pH 7: 55.105 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.337 (BCF = 217.2) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 6.17E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.804E+006 hours (7.518E+004 days) Half-Life from Model Lake : 1.968E+007 hours (8.201E+005 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.00457 4.82 1000 Water 11.2 900 1000 Soil 86.5 1.8e+003 1000 Sediment 2.29 8.1e+003 0 Persistence Time: 1.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight