- 5 of 5 defined stereocentres
2-Methyl-4-oxo-4H-pyran-3-yl 6-O-(3-methylbutanoyl)-beta-D-glucopyranoside
Cc1c(c(=O)cco1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CC(C)C)O)O)O
InChI=1S/C17H24O9/c1-8(2)6-12(19)24-7-11-13(20)14(21)15(22)17(25-11)26-16-9(3)23-5-4-10(16)18/h4-5,8,11,13-15,17,20-22H,6-7H2,1-3H3/t11-,13-,14+,15-,17+/m1/s1
MPFPIAVHXWQKPZ-AQFIFQLPSA-N
CSID:552654, http://www.chemspider.com/Chemical-Structure.552654.html (accessed 21:24, Apr 17, 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) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.45 (Adapted Stein & Brown method) Melting Pt (deg C): 218.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.92E-014 (Modified Grain method) Subcooled liquid VP: 6.96E-012 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): 573.7 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.58E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.056E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -15.407 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1854 Biowin2 (Non-Linear Model) : 0.0037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9479 (weeks ) Biowin4 (Primary Survey Model) : 3.8764 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6776 Biowin6 (MITI Non-Linear Model): 0.1164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0598 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.28E-010 Pa (6.96E-012 mm Hg) Log Koa (Koawin est ): 16.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.23E+003 Octanol/air (Koa) model: 7.03E+003 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 = 124.2559 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.033 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.862500 E-17 cm3/molecule-sec Half-Life = 0.195 Days (at 7E11 mol/cm3) Half-Life = 4.692 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]: Total Kb for pH > 8 at 25 deg C : 3.670E-002 L/mol-sec Kb Half-Life at pH 8: 218.566 days Kb Half-Life at pH 7: 5.984 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.109 (BCF = 1.286) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 9.58E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.179E+014 hours (4.914E+012 days) Half-Life from Model Lake : 1.287E+015 hours (5.361E+013 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 3.92e-005 1.43 1000 Water 34.2 360 1000 Soil 65.8 720 1000 Sediment 0.0691 3.24e+003 0 Persistence Time: 613 hr
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