Try beta.chemspider
- 5 of 5 defined stereocentres
(3aR,4R,5S,6R,6aS)-5,6-Bis[(trimethylsilyl)oxy]-3a,5,6,6a-tetrahydro-5'H-spiro[cyclopenta[b]furan-4,2'-furan]-2,5'(3H)-dione
O=C3O[C@H]2[C@H]([C@@]/1(OC(=O)\C=C\1)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C3
InChI=1S/C16H26O6Si2/c1-23(2,3)21-14-13-10(9-12(18)19-13)16(8-7-11(17)20-16)15(14)22-24(4,5)6/h7-8,10,13-15H,9H2,1-6H3/t10-,13+,14-,15+,16-/m1/s1
BQLFVYBTBWSQGP-NFWSPEMXSA-N
CSID:9102019, http://www.chemspider.com/Chemical-Structure.9102019.html (accessed 10:36, Jun 29, 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) = 0.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.18 (Adapted Stein & Brown method) Melting Pt (deg C): 162.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-008 (Modified Grain method) Subcooled liquid VP: 7.25E-007 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): 686.5 log Kow used: 0.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6912.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.989E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (KowWin est) Log Kaw used: -6.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7356 Biowin2 (Non-Linear Model) : 0.9850 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4486 (weeks-months) Biowin4 (Primary Survey Model) : 3.6176 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4492 Biowin6 (MITI Non-Linear Model): 0.0480 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2589 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): 9.67E-005 Pa (7.25E-007 mm Hg) Log Koa (Koawin est ): 7.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.031 Octanol/air (Koa) model: 1.68E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.529 Mackay model : 0.713 Octanol/air (Koa) model: 0.00134 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.7244 E-12 cm3/molecule-sec Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.314 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.621 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6425 Log Koc: 3.808 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 = 0.500 (BCF = 3.162) log Kow used: 0.97 (estimated) Volatilization from Water: Henry LC: 3.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.374E+005 hours (1.406E+004 days) Half-Life from Model Lake : 3.681E+006 hours (1.534E+005 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.0814 6.36 1000 Water 42.3 900 1000 Soil 57.5 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 937 hr
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