Try beta.chemspider
- 5 of 5 defined stereocentres
2-(1-Hydroxy-4-oxo-2,5-cyclohexadien-1-yl)ethyl 6-O-[(4-hydroxyphenyl)acetyl]-beta-D-glucopyranoside
O=C\1\C=C/C(O)(/C=C/1)CCO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(=O)Cc3ccc(O)cc3
InChI=1S/C22H26O10/c23-14-3-1-13(2-4-14)11-17(25)31-12-16-18(26)19(27)20(28)21(32-16)30-10-9-22(29)7-5-15(24)6-8-22/h1-8,16,18-21,23,26-29H,9-12H2/t16-,18-,19+,20-,21-/m1/s1
KGHHLKGLDXFSCV-QNDFHXLGSA-N
CSID:9972458, http://www.chemspider.com/Chemical-Structure.9972458.html (accessed 23:49, Apr 24, 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) = 0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.88 (Adapted Stein & Brown method) Melting Pt (deg C): 277.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.09E-019 (Modified Grain method) Subcooled liquid VP: 3.77E-016 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): 5385 log Kow used: 0.02 (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 Phenols Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.39E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.703E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.02 (KowWin est) Log Kaw used: -23.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4821 Biowin2 (Non-Linear Model) : 0.0292 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5535 (weeks-months) Biowin4 (Primary Survey Model) : 3.5912 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6641 Biowin6 (MITI Non-Linear Model): 0.0830 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2761 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): 5.03E-014 Pa (3.77E-016 mm Hg) Log Koa (Koawin est ): 23.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.97E+007 Octanol/air (Koa) model: 7.5E+010 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 = 136.6442 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.939 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 4.413E-001 L/mol-sec Kb Half-Life at pH 8: 18.180 days Kb Half-Life at pH 7: 181.795 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.02 (estimated) Volatilization from Water: Henry LC: 8.39E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.481E+022 hours (6.171E+020 days) Half-Life from Model Lake : 1.616E+023 hours (6.732E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.43e-009 1.83 1000 Water 45.7 900 1000 Soil 54.2 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 982 hr
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