6-Hydroxy-5-{[4-(hydroxymethyl)-5-methyl-2-(2-methyl-2-propanyl)phenyl]sulfanyl}-2-isopropyl-2-[2-(tetrahydro-2-furanyl)ethyl]-2,3-dihydro-4H-pyran-4-one
Cc1cc(c(cc1CO)C(C)(C)C)SC2=C(OC(CC2=O)(CCC3CCCO3)C(C)C)O
InChI=1S/C26H38O5S/c1-16(2)26(10-9-19-8-7-11-30-19)14-21(28)23(24(29)31-26)32-22-12-17(3)18(15-27)13-20(22)25(4,5)6/h12-13,16,19,27,29H,7-11,14-15H2,1-6H3
QOUWDLUZAPEABX-UHFFFAOYSA-N
CSID:426643, http://www.chemspider.com/Chemical-Structure.426643.html (accessed 03:49, Apr 19, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.55 (Adapted Stein & Brown method) Melting Pt (deg C): 256.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-016 (Modified Grain method) Subcooled liquid VP: 5.81E-014 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): 0.05233 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31488 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.024E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -13.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1563 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9578 (months ) Biowin4 (Primary Survey Model) : 3.0220 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0577 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9955 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): 7.75E-012 Pa (5.81E-014 mm Hg) Log Koa (Koawin est ): 18.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87E+005 Octanol/air (Koa) model: 4.94E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.2826 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.596 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.72 Log Koc: 1.458 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 = 2.594 (BCF = 392.8) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 1.6E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.871E+011 hours (3.28E+010 days) Half-Life from Model Lake : 8.586E+012 hours (3.578E+011 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 0.0145 0.819 1000 Water 7.79 1.44e+003 1000 Soil 61.4 2.88e+003 1000 Sediment 30.8 1.3e+004 0 Persistence Time: 2.44e+003 hr
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