Try beta.chemspider
- 2 of 2 defined stereocentres
(4S,6R)-6-{[(Triisopropylsilyl)oxy]methyl}quinuclidin-3-one
CC(C)[Si](C(C)C)(C(C)C)OCC1CC2CCN1CC2=O
InChI=1S/C17H33NO2Si/c1-12(2)21(13(3)4,14(5)6)20-11-16-9-15-7-8-18(16)10-17(15)19/h12-16H,7-11H2,1-6H3/t15-,16+/m0/s1
HUVUIENTORLWKW-JKSUJKDBSA-N
CSID:8885528, http://www.chemspider.com/Chemical-Structure.8885528.html (accessed 02:57, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.70 (Adapted Stein & Brown method) Melting Pt (deg C): 111.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-005 (Modified Grain method) Subcooled liquid VP: 0.000197 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): 3.355 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4052.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.360E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -4.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4008 Biowin2 (Non-Linear Model) : 0.0164 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2334 (months ) Biowin4 (Primary Survey Model) : 3.0880 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1781 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9808 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): 0.0263 Pa (0.000197 mm Hg) Log Koa (Koawin est ): 10.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000114 Octanol/air (Koa) model: 0.00417 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00411 Mackay model : 0.00905 Octanol/air (Koa) model: 0.25 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.4451 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.015 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00658 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.608E+004 Log Koc: 4.206 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 = 3.361 (BCF = 2295) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 2.68E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3858 hours (160.7 days) Half-Life from Model Lake : 4.223E+004 hours (1760 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 0.036 2.03 1000 Water 6.95 1.44e+003 1000 Soil 55.4 2.88e+003 1000 Sediment 37.7 1.3e+004 0 Persistence Time: 2.56e+003 hr
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