Try beta.chemspider
- 2 of 2 defined stereocentres
1-[(2S,3R)-3-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-2-(phenylsulfonyl)-2-oxiranyl]cyclopentanol
O=S(=O)(c1ccccc1)[C@]2(O[C@@H]2CO[Si](C)(C(C)(C)C)C)C3(O)CCCC3
InChI=1S/C20H32O5SSi/c1-18(2,3)27(4,5)24-15-17-20(25-17,19(21)13-9-10-14-19)26(22,23)16-11-7-6-8-12-16/h6-8,11-12,17,21H,9-10,13-15H2,1-5H3/t17-,20+/m1/s1
HOYDFFWBWOWLFL-XLIONFOSSA-N
CSID:8177328, http://www.chemspider.com/Chemical-Structure.8177328.html (accessed 02:07, May 21, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.83 (Adapted Stein & Brown method) Melting Pt (deg C): 198.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-011 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 0.2553 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2548.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.487E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -11.423 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2200 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6643 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7873 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1272 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4953 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): 1.92E-007 Pa (1.44E-009 mm Hg) Log Koa (Koawin est ): 16.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.6 Octanol/air (Koa) model: 3.11E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.7812 E-12 cm3/molecule-sec Half-Life = 0.637 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.649 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2661 Log Koc: 3.425 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 4.671E-011 L/mol-sec Ka Half-Life at pH 7: 4.702E+009 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.907 (BCF = 807.5) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 9.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.287E+010 hours (5.363E+008 days) Half-Life from Model Lake : 1.404E+011 hours (5.851E+009 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.000116 15.3 1000 Water 3.37 4.32e+003 1000 Soil 88.7 8.64e+003 1000 Sediment 7.89 3.89e+004 0 Persistence Time: 8.82e+003 hr
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