- Charge
- 5 of 5 defined stereocentres
5,7,8-Trihydroxy-2-(4-hydroxyphenyl)-3-chromeniumyl beta-L-glucopyranoside
O(c1c([o+]c2c(c1)c(O)cc(O)c2O)c3ccc(O)cc3)[C@H]4O[C@H]([C@H](O)[C@@H](O)[C@@H]4O)CO
InChI=1S/C21H20O11/c22-7-14-16(27)17(28)18(29)21(31-14)30-13-5-10-11(24)6-12(25)15(26)20(10)32-19(13)8-1-3-9(23)4-2-8/h1-6,14,16-18,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t14-,16-,17+,18-,21-/m0/s1
OOCRJGFKBSXUHH-ODKKXURNSA-O
CSID:8290250, http://www.chemspider.com/Chemical-Structure.8290250.html (accessed 19:21, 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) = -1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 746.16 (Adapted Stein & Brown method) Melting Pt (deg C): 327.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-023 (Modified Grain method) Subcooled liquid VP: 7.54E-020 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): 1.146e+005 log Kow used: -1.52 (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 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]: 1.476E-028 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) : 1.0658 Biowin2 (Non-Linear Model) : 0.1827 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3649 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1257 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7272 Biowin6 (MITI Non-Linear Model): 0.0560 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0261 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): 1.01E-017 Pa (7.54E-020 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.98E+011 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 = 651.1036 E-12 cm3/molecule-sec Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.828 Min Ozone Reaction: OVERALL Ozone Rate Constant = 584.010010 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.826 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 : 1384 Log Koc: 3.141 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: -1.52 (estimated) Volatilization from Water: Henry LC: 1.48E-028 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.411E+024 hours (3.504E+023 days) Half-Life from Model Lake : 9.175E+025 hours (3.823E+024 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.66e-007 0.0421 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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