Try beta.chemspider
- 8 of 8 defined stereocentres
(1S,2R)-1-{(3S,5R,7S,8R,9S,10S)-8-(Methoxymethoxy)-9,10-dimethyl-3-[(triisopropylsilyl)oxy]-1,6-dioxaspiro[4.5]dec-7-yl}-2-methyl-3-buten-1-ol
O1[C@H]([C@H](OCOC)[C@@H](C)[C@@H]([C@]12OC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C2)C)[C@@H](O)[C@@H](\C=C)C
InChI=1S/C26H50O6Si/c1-12-19(8)23(27)25-24(29-15-28-11)20(9)21(10)26(31-25)13-22(14-30-26)32-33(16(2)3,17(4)5)18(6)7/h12,16-25,27H,1,13-15H2,2-11H3/t19-,20+,21+,22+,23+,24-,25+,26-/m1/s1
GOAQRZDGBPDTGK-OMQDSTFOSA-N
CSID:9423797, http://www.chemspider.com/Chemical-Structure.9423797.html (accessed 00:01, 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) = 7.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.90 (Adapted Stein & Brown method) Melting Pt (deg C): 174.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.47E-011 (Modified Grain method) Subcooled liquid VP: 2.67E-009 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): 0.001088 log Kow used: 7.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7279 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.397E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.51 (KowWin est) Log Kaw used: -11.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.676 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8988 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0366 (months ) Biowin4 (Primary Survey Model) : 3.0825 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5810 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2567 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): 3.56E-007 Pa (2.67E-009 mm Hg) Log Koa (Koawin est ): 18.676 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.43 Octanol/air (Koa) model: 1.16E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.8651 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.098 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 166.3 Log Koc: 2.221 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 = 4.112 (BCF = 1.295e+004) log Kow used: 7.51 (estimated) Volatilization from Water: Henry LC: 1.67E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.735E+009 hours (3.223E+008 days) Half-Life from Model Lake : 8.438E+010 hours (3.516E+009 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.000145 2 1000 Water 1.2 1.44e+003 1000 Soil 42.3 2.88e+003 1000 Sediment 56.5 1.3e+004 0 Persistence Time: 6.19e+003 hr
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