Try beta.chemspider
- 5 of 5 defined stereocentres
2-Methyl-2-propanyl (2S,3R,4aS,5R,8aR)-3-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-5-(2-hydroxyethyl)-2-methyloctahydro-1(2H)-quinolinecarboxylate
O=C(OC(C)(C)C)N1[C@H]([C@H](O[Si](C(C)(C)C)(C)C)C[C@H]2[C@H](CCC[C@@H]12)CCO)C
InChI=1S/C23H45NO4Si/c1-16-20(28-29(8,9)23(5,6)7)15-18-17(13-14-25)11-10-12-19(18)24(16)21(26)27-22(2,3)4/h16-20,25H,10-15H2,1-9H3/t16-,17+,18-,19+,20+/m0/s1
GGJNDQURVAYDEF-PXTPFGJHSA-N
CSID:9925413, http://www.chemspider.com/Chemical-Structure.9925413.html (accessed 00:28, Jul 2, 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) = 6.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.13 (Adapted Stein & Brown method) Melting Pt (deg C): 173.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-010 (Modified Grain method) Subcooled liquid VP: 1.29E-008 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): 0.004656 log Kow used: 6.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5769 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 : 2.77E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.533E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.61 (KowWin est) Log Kaw used: -8.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.556 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4143 Biowin2 (Non-Linear Model) : 0.0123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9430 (months ) Biowin4 (Primary Survey Model) : 3.2469 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0637 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6466 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): 1.72E-006 Pa (1.29E-008 mm Hg) Log Koa (Koawin est ): 15.556 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74 Octanol/air (Koa) model: 883 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.4293 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.596 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.871E+004 Log Koc: 4.837 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.672E-023 L/mol-sec Kb Half-Life at pH 8: 2.533E+020 years Kb Half-Life at pH 7: 2.533E+021 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.390 (BCF = 2.456e+004) log Kow used: 6.61 (estimated) Volatilization from Water: Henry LC: 2.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.371E+007 hours (1.821E+006 days) Half-Life from Model Lake : 4.769E+008 hours (1.987E+007 days) Removal In Wastewater Treatment: Total removal: 93.57 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.79 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 0.00447 3.19 1000 Water 1.54 1.44e+003 1000 Soil 42.7 2.88e+003 1000 Sediment 55.8 1.3e+004 0 Persistence Time: 5.66e+003 hr
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