Try beta.chemspider
- 6 of 6 defined stereocentres
3-Hydroxy-2-[(2S)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-chromen-2-yl]phenyl beta-D-glucopyranoside
COc1cc(c2c(c1)O[C@@H](CC2=O)c3c(cccc3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI=1S/C22H24O11/c1-30-9-5-11(25)17-12(26)7-15(31-14(17)6-9)18-10(24)3-2-4-13(18)32-22-21(29)20(28)19(27)16(8-23)33-22/h2-6,15-16,19-25,27-29H,7-8H2,1H3/t15-,16+,19+,20-,21+,22+/m0/s1
KOBUGDLTCAJTND-DOARKGTESA-N
CSID:115150, http://www.chemspider.com/Chemical-Structure.115150.html (accessed 18:38, Apr 25, 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) = 0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.97 (Adapted Stein & Brown method) Melting Pt (deg C): 306.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-021 (Modified Grain method) Subcooled liquid VP: 3.14E-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): 1196 log Kow used: 0.68 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.55E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.145E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (KowWin est) Log Kaw used: -24.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4482 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7200 (weeks-months) Biowin4 (Primary Survey Model) : 3.9743 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9715 Biowin6 (MITI Non-Linear Model): 0.4273 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9931 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): 4.19E-016 Pa (3.14E-018 mm Hg) Log Koa (Koawin est ): 25.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.17E+009 Octanol/air (Koa) model: 8.09E+012 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 = 310.1596 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.830 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 : 143.8 Log Koc: 2.158 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: 0.68 (estimated) Volatilization from Water: Henry LC: 3.55E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.554E+023 hours (1.481E+022 days) Half-Life from Model Lake : 3.877E+024 hours (1.616E+023 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.19e-008 0.828 1000 Water 43.4 900 1000 Soil 56.5 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.01e+003 hr
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