- Charge
- 5 of 5 defined stereocentres
2-(3,4-Dihydroxyphenyl)-7-hydroxy-5-chromeniumyl beta-D-glucopyranoside
c1cc(c(cc1c2ccc3c([o+]2)cc(cc3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O CopyCopied
InChI=1S/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-7-10(23)6-15-11(16)2-4-14(29-15)9-1-3-12(24)13(25)5-9/h1-7,17-22,26-28H,8H2,(H2-,23,24,25)/p+1/t17-,18-,19+,20-,21-/m1/s1 CopyCopied
RXQNESSHTIRLBK-YMQHIKHWSA-O CopyCopied
CSID:10236767, http://www.chemspider.com/Chemical-Structure.10236767.html (accessed 05:04, Feb 22, 2019) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.27 (Adapted Stein & Brown method) Melting Pt (deg C): 290.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-020 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 1598 log Kow used: 0.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6684e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.706E-023 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) : 1.3081 Biowin2 (Non-Linear Model) : 0.9464 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9837 (weeks ) Biowin4 (Primary Survey Model) : 3.9267 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6218 Biowin6 (MITI Non-Linear Model): 0.0548 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1291 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): 5.72E-015 Pa (4.29E-017 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.24E+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 = 318.8558 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.152 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 3429 Log Koc: 3.535 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: 0.77 (estimated) Volatilization from Water: Henry LC: 1.71E-023 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 7.145E+019 hours (2.977E+018 days) Half-Life from Model Lake : 7.795E+020 hours (3.248E+019 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.72e-005 0.758 1000 Water 36.2 360 1000 Soil 63.8 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 598 hr
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