Try beta.chemspider
- 3 of 3 defined stereocentres
(2S,7S,7aS)-7-Methyl-2-[(triisopropylsilyl)oxy]hexahydro-3H-pyrrolizin-3-one
O=C1N2[C@@H](C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)CC2
InChI=1S/C17H33NO2Si/c1-11(2)21(12(3)4,13(5)6)20-16-10-15-14(7)8-9-18(15)17(16)19/h11-16H,8-10H2,1-7H3/t14-,15-,16-/m0/s1
NERAOIAXHZINHU-JYJNAYRXSA-N
CSID:8980316, http://www.chemspider.com/Chemical-Structure.8980316.html (accessed 02:16, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.66 (Adapted Stein & Brown method) Melting Pt (deg C): 125.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.92E-006 (Modified Grain method) Subcooled liquid VP: 5.91E-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): 0.8882 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 212.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.732E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -4.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8094 Biowin2 (Non-Linear Model) : 0.7818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4565 (weeks-months) Biowin4 (Primary Survey Model) : 3.6037 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1407 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0280 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): 0.00788 Pa (5.91E-005 mm Hg) Log Koa (Koawin est ): 9.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000381 Octanol/air (Koa) model: 0.00128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0136 Mackay model : 0.0296 Octanol/air (Koa) model: 0.0927 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.1535 E-12 cm3/molecule-sec Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.758 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0216 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.35E+004 Log Koc: 4.728 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 = 2.972 (BCF = 938.3) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 2.77E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3733 hours (155.5 days) Half-Life from Model Lake : 4.087E+004 hours (1703 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 0.219 7.52 1000 Water 13 900 1000 Soil 68.8 1.8e+003 1000 Sediment 17.9 8.1e+003 0 Persistence Time: 1.36e+003 hr
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