Try beta.chemspider
- 4 of 4 defined stereocentres
(3aS,5aR,8aR,9aS)-9a-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-2,2,7,7-tetramethyltetrahydrobis[1,3]dioxolo[4,5-b:4',5'-e]oxepin-5(3aH)-one
O=C2O[C@@H]1OC(O[C@]1(CO[Si](C(C)(C)C)(C)C)C[C@H]3OC(O[C@@H]23)(C)C)(C)C
InChI=1S/C19H34O7Si/c1-16(2,3)27(8,9)21-11-19-10-12-13(24-17(4,5)23-12)14(20)22-15(19)25-18(6,7)26-19/h12-13,15H,10-11H2,1-9H3/t12-,13-,15-,19+/m1/s1
QZQIQJLRKRJDGQ-XXZHDZSNSA-N
CSID:8915220, http://www.chemspider.com/Chemical-Structure.8915220.html (accessed 00:16, Jul 6, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.58 (Adapted Stein & Brown method) Melting Pt (deg C): 174.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-008 (Modified Grain method) Subcooled liquid VP: 1.33E-006 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): 0.3396 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 511.44 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 : 2.82E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.802E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -8.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3951 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5666 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8432 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2448 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0498 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): 0.000177 Pa (1.33E-006 mm Hg) Log Koa (Koawin est ): 13.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0169 Octanol/air (Koa) model: 8.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.379 Mackay model : 0.575 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.4261 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.539 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 2.852 (BCF = 710.9) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 2.82E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.166E+007 hours (1.736E+006 days) Half-Life from Model Lake : 4.544E+008 hours (1.893E+007 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 7.92e-005 3.08 1000 Water 3.46 4.32e+003 1000 Soil 89.7 8.64e+003 1000 Sediment 6.86 3.89e+004 0 Persistence Time: 8.71e+003 hr
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