- 3 of 3 defined stereocentres
(3R,3aR,7aR)-3-{[(2-Methyl-2-propanyl)(diphenyl)silyl]oxy}-2,3,3a,7a-tetrahydro-1-benzothiophen-5(4H)-one 1,1-dioxide
CC(C)(C)[Si](c1ccccc1)(c2ccccc2)O[C@H]3CS(=O)(=O)[C@H]4[C@@H]3CC(=O)C=C4
InChI=1S/C24H28O4SSi/c1-24(2,3)30(19-10-6-4-7-11-19,20-12-8-5-9-13-20)28-22-17-29(26,27)23-15-14-18(25)16-21(22)23/h4-15,21-23H,16-17H2,1-3H3/t21-,22+,23-/m1/s1
RPMKJJTXIMDQTB-XPWALMASSA-N
CSID:2340389, http://www.chemspider.com/Chemical-Structure.2340389.html (accessed 20:40, Nov 30, 2023)
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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.26 (Adapted Stein & Brown method) Melting Pt (deg C): 226.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-011 (Modified Grain method) Subcooled liquid VP: 4.95E-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): 0.8258 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60685 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Vinyl/Allyl Ketones Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.415E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -10.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6169 Biowin2 (Non-Linear Model) : 0.1387 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0348 (months ) Biowin4 (Primary Survey Model) : 3.0461 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2408 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9154 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): 6.6E-007 Pa (4.95E-009 mm Hg) Log Koa (Koawin est ): 13.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55 Octanol/air (Koa) model: 19.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.4541 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.388 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.031E+005 Log Koc: 5.905 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 = 2.289 (BCF = 194.7) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 2.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.297E+008 hours (2.207E+007 days) Half-Life from Model Lake : 5.779E+009 hours (2.408E+008 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.00279 2.49 1000 Water 8.84 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 1.97 1.3e+004 0 Persistence Time: 2.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight