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6-(5-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-pentanyl)-2-hydroxy-1-methyl-3-propionyl-4(1H)-pyridinone
O=C1\C=C(/N(C(/O)=C1/C(=O)CC)C)C(C)CCCO[Si](C(C)(C)C)(C)C
InChI=1S/C20H35NO4Si/c1-9-16(22)18-17(23)13-15(21(6)19(18)24)14(2)11-10-12-25-26(7,8)20(3,4)5/h13-14,24H,9-12H2,1-8H3
NBWMHAWZIDWFDM-UHFFFAOYSA-N
CSID:9814270, http://www.chemspider.com/Chemical-Structure.9814270.html (accessed 21:51, Jun 26, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.15 (Adapted Stein & Brown method) Melting Pt (deg C): 192.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.47E-011 (Modified Grain method) Subcooled liquid VP: 3.71E-009 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): 1.624 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Silanes (alkoxy) Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.000E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -11.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3491 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0040 (months ) Biowin4 (Primary Survey Model) : 2.9408 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1128 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9960 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): 4.95E-007 Pa (3.71E-009 mm Hg) Log Koa (Koawin est ): 15.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.06 Octanol/air (Koa) model: 693 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.4709 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.040 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 336.1 Log Koc: 2.527 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 = 2.356 (BCF = 226.8) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 8.08E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.415E+010 hours (5.898E+008 days) Half-Life from Model Lake : 1.544E+011 hours (6.434E+009 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.000116 1.89 1000 Water 8.54 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 2.38 1.3e+004 0 Persistence Time: 2.92e+003 hr
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