Try beta.chemspider
- 3 of 3 defined stereocentres
(2R,3R)-3,5-Dimethyl-2-{2-[(S)-(4-methylphenyl)sulfinyl]benzyl}-2,3-dihydro-4H-pyran-4-one
Cc1ccc(cc1)[S@](=O)c2ccccc2C[C@@H]3[C@H](C(=O)C(=CO3)C)C
InChI=1S/C21H22O3S/c1-14-8-10-18(11-9-14)25(23)20-7-5-4-6-17(20)12-19-16(3)21(22)15(2)13-24-19/h4-11,13,16,19H,12H2,1-3H3/t16-,19-,25+/m1/s1
GLHNINLTTXPWDQ-JIZVJVNCSA-N
CSID:17246694, http://www.chemspider.com/Chemical-Structure.17246694.html (accessed 12:53, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.89 (Adapted Stein & Brown method) Melting Pt (deg C): 210.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-010 (Modified Grain method) Subcooled liquid VP: 2.93E-008 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): 11.57 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11218 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.68E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.262E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -11.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.563 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3476 Biowin2 (Non-Linear Model) : 0.0086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2350 (months ) Biowin4 (Primary Survey Model) : 3.1673 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1398 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2238 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): 3.91E-006 Pa (2.93E-008 mm Hg) Log Koa (Koawin est ): 14.563 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.768 Octanol/air (Koa) model: 89.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.3057 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.572 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3764 Log Koc: 3.576 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 = 1.736 (BCF = 54.43) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 9.68E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.139E+010 hours (4.745E+008 days) Half-Life from Model Lake : 1.242E+011 hours (5.176E+009 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 2.07e-005 0.925 1000 Water 10.1 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.37 1.3e+004 0 Persistence Time: 2.74e+003 hr
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