Try beta.chemspider
- 2 of 2 defined stereocentres
(2S)-2-[(2S)-2-Hydroxypropyl]-5-(triisopropylsilyl)-2,3-dihydro-4(1H)-pyridinone
O=C1\C(=C/N[C@@H](C[C@@H](O)C)C1)[Si](C(C)C)(C(C)C)C(C)C
InChI=1S/C17H33NO2Si/c1-11(2)21(12(3)4,13(5)6)17-10-18-15(8-14(7)19)9-16(17)20/h10-15,18-19H,8-9H2,1-7H3/t14-,15-/m0/s1
AIZZOFNFROQQTA-GJZGRUSLSA-N
CSID:9855884, http://www.chemspider.com/Chemical-Structure.9855884.html (accessed 02:35, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.80 (Adapted Stein & Brown method) Melting Pt (deg C): 133.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.82E-008 (Modified Grain method) Subcooled liquid VP: 7.2E-007 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): 68.19 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2055 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.499E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -9.426 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9186 Biowin2 (Non-Linear Model) : 0.5889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6726 (weeks-months) Biowin4 (Primary Survey Model) : 3.5488 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0146 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5943 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): 9.6E-005 Pa (7.2E-007 mm Hg) Log Koa (Koawin est ): 13.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0313 Octanol/air (Koa) model: 3.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.53 Mackay model : 0.714 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.8128 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.598 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.622 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 537.6 Log Koc: 2.730 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.181 (BCF = 151.9) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 9.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.126E+008 hours (4.69E+006 days) Half-Life from Model Lake : 1.228E+009 hours (5.117E+007 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 0.000154 1.19 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.44 8.1e+003 0 Persistence Time: 1.86e+003 hr
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