- 7 of 7 defined stereocentres
(1S,4R)-4,8-Dihydroxy-6-methoxy-9-oxo-2,3,4,9-tetrahydro-1H-xanthen-1-yl beta-D-glucopyranoside
COC1=CC(=C2C(=C1)OC3=C(C2=O)[C@H](CC[C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI=1S/C20H24O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h4-5,8,10,12,15,17-18,20-24,26-27H,2-3,6H2,1H3/t8-,10+,12-,15-,17+,18-,20-/m1/s1
FOVMRYXSQHNGSU-GSCMKZIOSA-N
CSID:8518628, http://www.chemspider.com/Chemical-Structure.8518628.html (accessed 02:07, Apr 19, 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) = -0.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.67 (Adapted Stein & Brown method) Melting Pt (deg C): 291.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-020 (Modified Grain method) Subcooled liquid VP: 3.54E-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): 3.547e+004 log Kow used: -0.86 (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 Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.257E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0233 Biowin2 (Non-Linear Model) : 0.6076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9261 (weeks ) Biowin4 (Primary Survey Model) : 4.0118 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9758 Biowin6 (MITI Non-Linear Model): 0.2389 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8219 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): 4.72E-015 Pa (3.54E-017 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.36E+008 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 327.3790 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.524 Min Ozone Reaction: OVERALL Ozone Rate Constant = 36.968746 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min 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]: 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: -0.86 (estimated) Volatilization from Water: Henry LC: 6.26E-025 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.964E+021 hours (8.182E+019 days) Half-Life from Model Lake : 2.142E+022 hours (8.926E+020 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 7.95e-007 0.382 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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