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- 3 of 3 defined stereocentres
(2R,3S)-1-Acetyl-2-[(1R)-1-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-propen-1-yl]-1,2,3,6-tetrahydro-3-pyridinyl acetate
O=C(N1C/C=C\[C@H](OC(=O)C)[C@@H]1[C@H](O[Si](C(C)(C)C)(C)C)\C=C)C
InChI=1S/C18H31NO4Si/c1-9-15(23-24(7,8)18(4,5)6)17-16(22-14(3)21)11-10-12-19(17)13(2)20/h9-11,15-17H,1,12H2,2-8H3/t15-,16+,17+/m1/s1
ODNDPMWIQXDAJP-IKGGRYGDSA-N
CSID:9477631, http://www.chemspider.com/Chemical-Structure.9477631.html (accessed 14:39, Jun 29, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.70 (Adapted Stein & Brown method) Melting Pt (deg C): 134.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-006 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 1.281 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1133.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.793E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -8.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7796 Biowin2 (Non-Linear Model) : 0.9542 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2918 (weeks-months) Biowin4 (Primary Survey Model) : 3.6186 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2261 Biowin6 (MITI Non-Linear Model): 0.0220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0258 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): 0.0022 Pa (1.65E-005 mm Hg) Log Koa (Koawin est ): 12.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00136 Octanol/air (Koa) model: 1.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0469 Mackay model : 0.0984 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.8819 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.966 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.297 Hrs Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.128E+004 Log Koc: 4.052 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.603 (BCF = 400.6) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 1.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.059E+007 hours (4.411E+005 days) Half-Life from Model Lake : 1.155E+008 hours (4.811E+006 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.000756 0.776 1000 Water 10.6 900 1000 Soil 84.5 1.8e+003 1000 Sediment 4.92 8.1e+003 0 Persistence Time: 1.9e+003 hr
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