Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(6E,8S,9R,10R)-8,9-Bis{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one
O=C1O[C@@H]([C@@H](O[Si](C(C)(C)C)(C)C)[C@@H](O[Si](C(C)(C)C)(C)C)/C=C/CCC1)CCC
InChI=1S/C24H48O4Si2/c1-12-16-19-22(28-30(10,11)24(5,6)7)20(27-29(8,9)23(2,3)4)17-14-13-15-18-21(25)26-19/h14,17,19-20,22H,12-13,15-16,18H2,1-11H3/b17-14+/t19-,20+,22-/m1/s1
PQXUCJJKXGJPIR-TWXPYHKPSA-N
CSID:9538008, http://www.chemspider.com/Chemical-Structure.9538008.html (accessed 20:58, Jul 5, 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) = 7.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.34 (Adapted Stein & Brown method) Melting Pt (deg C): 159.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-008 (Modified Grain method) Subcooled liquid VP: 4.82E-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): 0.000228 log Kow used: 7.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.92025 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 : 2.30E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.352E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.93 (KowWin est) Log Kaw used: -2.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.957 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3364 Biowin2 (Non-Linear Model) : 0.0549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9056 (months ) Biowin4 (Primary Survey Model) : 3.1107 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0443 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8726 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): 6.43E-005 Pa (4.82E-007 mm Hg) Log Koa (Koawin est ): 9.957 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0467 Octanol/air (Koa) model: 0.00222 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.628 Mackay model : 0.789 Octanol/air (Koa) model: 0.151 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.8047 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.273 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.171E+006 Log Koc: 6.501 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 = 3.536 (BCF = 3435) log Kow used: 7.93 (estimated) Volatilization from Water: Henry LC: 0.00023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.622 hours Half-Life from Model Lake : 262.4 hours (10.93 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00886 0.893 1000 Water 1.41 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.4 1.3e+004 0 Persistence Time: 4.69e+003 hr
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