Try beta.chemspider
- 5 of 5 defined stereocentres
8-Hydroxy-5,6-dimethoxy-9-oxo-9H-xanthen-2-yl beta-D-glucopyranoside
COc1cc(c2c(=O)c3cc(ccc3oc2c1OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI=1S/C21H22O11/c1-28-12-6-10(23)14-15(24)9-5-8(3-4-11(9)31-20(14)19(12)29-2)30-21-18(27)17(26)16(25)13(7-22)32-21/h3-6,13,16-18,21-23,25-27H,7H2,1-2H3/t13-,16-,17+,18-,21-/m1/s1
AVZPRERNBNKYMD-GUFUGUNKSA-N
CSID:4590384, http://www.chemspider.com/Chemical-Structure.4590384.html (accessed 16:13, Apr 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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.81 (Adapted Stein & Brown method) Melting Pt (deg C): 290.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.99E-020 (Modified Grain method) Subcooled liquid VP: 4.45E-017 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): 34.27 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0624e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.629E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -21.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.402 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4710 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6365 (weeks-months) Biowin4 (Primary Survey Model) : 4.0319 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1264 Biowin6 (MITI Non-Linear Model): 0.5858 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1932 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): 5.93E-015 Pa (4.45E-017 mm Hg) Log Koa (Koawin est ): 22.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.06E+008 Octanol/air (Koa) model: 6.19E+009 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 = 263.8350 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.189 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 83.37 Log Koc: 1.921 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 = -1.193 (BCF = 0.06412) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 1.89E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.574E+019 hours (2.739E+018 days) Half-Life from Model Lake : 7.172E+020 hours (2.988E+019 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 9.82e-006 0.973 1000 Water 36.7 900 1000 Soil 63.3 1.8e+003 1000 Sediment 0.0841 8.1e+003 0 Persistence Time: 1.12e+003 hr
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