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- 3 of 4 defined stereocentres
(4R,6R,6aR)-6-({[(2,3-Dimethyl-2-butanyl)(dimethyl)silyl]oxy}methyl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl acetate
O=C(O[C@@H]1C[C@@H]([C@H]2OC(OC12)(C)C)CO[Si](C(C)(C)C(C)C)(C)C)C
InChI=1S/C19H36O5Si/c1-12(2)18(4,5)25(8,9)21-11-14-10-15(22-13(3)20)17-16(14)23-19(6,7)24-17/h12,14-17H,10-11H2,1-9H3/t14-,15-,16-,17?/m1/s1
IPUQLKXFSDXULG-HJNZIYBASA-N
CSID:8794676, http://www.chemspider.com/Chemical-Structure.8794676.html (accessed 04:31, May 10, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.52 (Adapted Stein & Brown method) Melting Pt (deg C): 119.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.22E-006 (Modified Grain method) Subcooled liquid VP: 7.02E-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): 0.1332 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.766 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 : 1.16E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.025E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -5.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3182 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0744 (months ) Biowin4 (Primary Survey Model) : 3.2128 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1576 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9932 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): 0.00936 Pa (7.02E-005 mm Hg) Log Koa (Koawin est ): 10.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000321 Octanol/air (Koa) model: 0.0103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0114 Mackay model : 0.025 Octanol/air (Koa) model: 0.452 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.5074 E-12 cm3/molecule-sec Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.516 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0182 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 597.7 Log Koc: 2.776 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.385 (BCF = 2426) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 1.16E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9744 hours (406 days) Half-Life from Model Lake : 1.065E+005 hours (4436 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.0903 7.03 1000 Water 6.36 1.44e+003 1000 Soil 56.9 2.88e+003 1000 Sediment 36.6 1.3e+004 0 Persistence Time: 2.81e+003 hr
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