Try beta.chemspider
- 5 of 6 defined stereocentres
4,5-Dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl beta-D-glucopyranoside
c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)CO)C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)20(10)31-21-19(29)18(28)16(26)13(7-23)30-21/h1-5,13,16,18-26,28-29H,6-7H2/t13-,16-,18+,19-,20?,21+/m1/s1
CPUHNROBVJNNPW-MKRNLSBOSA-N
CSID:2280019, http://www.chemspider.com/Chemical-Structure.2280019.html (accessed 16:25, May 4, 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) = 0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.90 (Adapted Stein & Brown method) Melting Pt (deg C): 307.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-021 (Modified Grain method) Subcooled liquid VP: 2.48E-018 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): 300.9 log Kow used: 0.31 (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: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.229E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.31 (KowWin est) Log Kaw used: -20.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8781 Biowin2 (Non-Linear Model) : 0.0446 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1120 (weeks ) Biowin4 (Primary Survey Model) : 3.9059 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5619 Biowin6 (MITI Non-Linear Model): 0.0533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5268 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): 3.31E-016 Pa (2.48E-018 mm Hg) Log Koa (Koawin est ): 20.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E+009 Octanol/air (Koa) model: 1.07E+008 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 = 277.5588 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.746 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 : 46.32 Log Koc: 1.666 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 = 0.500 (BCF = 3.162) log Kow used: 0.31 (estimated) Volatilization from Water: Henry LC: 1.15E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.061E+019 hours (4.421E+017 days) Half-Life from Model Lake : 1.158E+020 hours (4.823E+018 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 0.00224 0.925 1000 Water 38.1 360 1000 Soil 61.8 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 579 hr
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