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2-Methyl-2-propanyl 4-hydroxy-4-[(trimethylsilyl)ethynyl]-1-piperidinecarboxylate
O=C(OC(C)(C)C)N1CCC(C#C[Si](C)(C)C)(O)CC1
InChI=1S/C15H27NO3Si/c1-14(2,3)19-13(17)16-10-7-15(18,8-11-16)9-12-20(4,5)6/h18H,7-8,10-11H2,1-6H3
RLLHTGNDHSZJQE-UHFFFAOYSA-N
CSID:8979286, http://www.chemspider.com/Chemical-Structure.8979286.html (accessed 10:19, Jul 6, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.00 (Adapted Stein & Brown method) Melting Pt (deg C): 132.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-007 (Modified Grain method) Subcooled liquid VP: 6.79E-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): 9.41 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0927 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.363E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -9.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3176 Biowin2 (Non-Linear Model) : 0.0253 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0708 (months ) Biowin4 (Primary Survey Model) : 3.3053 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0003 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7899 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): 0.000905 Pa (6.79E-006 mm Hg) Log Koa (Koawin est ): 13.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00331 Octanol/air (Koa) model: 4.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.107 Mackay model : 0.21 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.7540 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.262 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 367.1 Log Koc: 2.565 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.520E-013 L/mol-sec Kb Half-Life at pH 8: 6.240E+010 years Kb Half-Life at pH 7: 6.240E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.122 (BCF = 132.5) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 6.11E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.653E+008 hours (6.886E+006 days) Half-Life from Model Lake : 1.803E+009 hours (7.512E+007 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 3.31e-005 4.52 1000 Water 8.92 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.18 1.3e+004 0 Persistence Time: 2.86e+003 hr
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