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- 3 of 3 defined stereocentres
Methyl (1aS,7bR)-4-[(1S)-1-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}ethyl]-1a,7b-dihydrooxireno[h]quinoline-6-carboxylate
C[C@@H](c1cc(nc2c1C=C[C@H]3[C@@H]2O3)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChI=1S/C19H27NO4Si/c1-11(24-25(6,7)19(2,3)4)13-10-14(18(21)22-5)20-16-12(13)8-9-15-17(16)23-15/h8-11,15,17H,1-7H3/t11-,15-,17-/m0/s1
FHUZQQSEAWDIGB-KCTSRDHCSA-N
CSID:9523918, http://www.chemspider.com/Chemical-Structure.9523918.html (accessed 03:10, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.89 (Adapted Stein & Brown method) Melting Pt (deg C): 151.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.42E-007 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 2.494 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2218 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Silanes (alkoxy) Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.224E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -9.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0638 Biowin2 (Non-Linear Model) : 0.0079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1055 (months ) Biowin4 (Primary Survey Model) : 3.3732 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0324 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3637 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): 0.00165 Pa (1.24E-005 mm Hg) Log Koa (Koawin est ): 13.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00181 Octanol/air (Koa) model: 2.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0615 Mackay model : 0.127 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.4352 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.822 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.0941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.55E+004 Log Koc: 4.190 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Total Ka (acid-catalyzed) at 25 deg C : 1.112E+003 L/mol-sec Ka Half-Life at pH 7: 1.731 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.298 (BCF = 198.8) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 1.65E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.747E+007 hours (2.811E+006 days) Half-Life from Model Lake : 7.36E+008 hours (3.067E+007 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 8.35e-005 1.3 1000 Water 8.64 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.98 1.3e+004 0 Persistence Time: 2.9e+003 hr
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