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9-Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl 2-phenyl-3-[(trimethylsilyl)oxy]propanoate
CN1C2CC(CC1C3C2O3)OC(=O)C(CO[Si](C)(C)C)c4ccccc4
InChI=1S/C20H29NO4Si/c1-21-16-10-14(11-17(21)19-18(16)25-19)24-20(22)15(12-23-26(2,3)4)13-8-6-5-7-9-13/h5-9,14-19H,10-12H2,1-4H3
KYAGWQUTVDHVGQ-UHFFFAOYSA-N
CSID:509931, http://www.chemspider.com/Chemical-Structure.509931.html (accessed 21:11, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.41 (Adapted Stein & Brown method) Melting Pt (deg C): 153.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-007 (Modified Grain method) Subcooled liquid VP: 5.49E-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): 157.5 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1093.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Esters Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.439E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -10.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3731 Biowin2 (Non-Linear Model) : 0.1794 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1932 (months ) Biowin4 (Primary Survey Model) : 3.1735 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0393 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9996 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): 0.000732 Pa (5.49E-006 mm Hg) Log Koa (Koawin est ): 12.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0041 Octanol/air (Koa) model: 2.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.129 Mackay model : 0.247 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.3713 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.994 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.717E+004 Log Koc: 4.235 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.286E-003 L/mol-sec Kb Half-Life at pH 8: 9.609 years Kb Half-Life at pH 7: 96.093 years Total Ka (acid-catalyzed) at 25 deg C : 1.309E-001 L/mol-sec Ka Half-Life at pH 7: 1.678 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.507 (BCF = 32.11) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 2.02E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.617E+008 hours (2.34E+007 days) Half-Life from Model Lake : 6.127E+009 hours (2.553E+008 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 1.24e-005 3.99 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.212 1.3e+004 0 Persistence Time: 2.62e+003 hr
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