Try beta.chemspider
- 3 of 3 defined stereocentres
(1S,5R,8aS)-1-Ethyl-5-{2-[(triisopropylsilyl)oxy]ethyl}hexahydro[1,3]oxazolo[3,4-a]pyridin-3-one
CCC1C2CCCC(N2C(=O)O1)CCO[Si](C(C)C)(C(C)C)C(C)C
InChI=1S/C20H39NO3Si/c1-8-19-18-11-9-10-17(21(18)20(22)24-19)12-13-23-25(14(2)3,15(4)5)16(6)7/h14-19H,8-13H2,1-7H3/t17-,18+,19+/m1/s1
VLEPXAYSQCTYCN-QYZOEREBSA-N
CSID:8889515, http://www.chemspider.com/Chemical-Structure.8889515.html (accessed 01:55, 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) = 7.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.47 (Adapted Stein & Brown method) Melting Pt (deg C): 140.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-007 (Modified Grain method) Subcooled liquid VP: 4.37E-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): 0.004126 log Kow used: 7.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.89418 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 : 3.24E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.465E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.09 (KowWin est) Log Kaw used: -4.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6511 Biowin2 (Non-Linear Model) : 0.2261 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3356 (weeks-months) Biowin4 (Primary Survey Model) : 3.5081 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3353 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3822 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): 0.000583 Pa (4.37E-006 mm Hg) Log Koa (Koawin est ): 11.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00515 Octanol/air (Koa) model: 0.228 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.157 Mackay model : 0.292 Octanol/air (Koa) model: 0.948 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.8068 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.787 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.224 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.965E+005 Log Koc: 5.598 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 = 4.683 (BCF = 4.816e+004) log Kow used: 7.09 (estimated) Volatilization from Water: Henry LC: 3.24E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3476 hours (144.8 days) Half-Life from Model Lake : 3.808E+004 hours (1587 days) Removal In Wastewater Treatment: Total removal: 93.88 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 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 0.05 3.58 1000 Water 2.08 900 1000 Soil 29.5 1.8e+003 1000 Sediment 68.4 8.1e+003 0 Persistence Time: 3.08e+003 hr
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