6-(1,3-Benzodioxol-5-yl)-3-(benzylsulfanyl)-2-hydroxy-4H-pyran-4-one
c1ccc(cc1)CSc2c(=O)cc(oc2O)c3ccc4c(c3)OCO4
InChI=1S/C19H14O5S/c20-14-9-16(13-6-7-15-17(8-13)23-11-22-15)24-19(21)18(14)25-10-12-4-2-1-3-5-12/h1-9,21H,10-11H2
RZFDFYFFZDAYTQ-UHFFFAOYSA-N
CSID:407152, http://www.chemspider.com/Chemical-Structure.407152.html (accessed 04:20, Apr 20, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.57 (Adapted Stein & Brown method) Melting Pt (deg C): 223.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-013 (Modified Grain method) Subcooled liquid VP: 3.54E-011 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): 152.1 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 188.19 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 : 4.09E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.093E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -11.777 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1696 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5495 (weeks-months) Biowin4 (Primary Survey Model) : 3.4194 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0290 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8752 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): 4.72E-009 Pa (3.54E-011 mm Hg) Log Koa (Koawin est ): 13.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 636 Octanol/air (Koa) model: 10.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 285.6052 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.964 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.460000 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.687 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 : 10 Log Koc: 1.000 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 = 0.728 (BCF = 5.34) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 4.09E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.695E+010 hours (1.123E+009 days) Half-Life from Model Lake : 2.94E+011 hours (1.225E+010 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.0112 0.723 1000 Water 27.8 900 1000 Soil 72.1 1.8e+003 1000 Sediment 0.0914 8.1e+003 0 Persistence Time: 1.14e+003 hr
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