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- 4 of 4 defined stereocentres
2-(3,4-Dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-chromeniumyl alpha-L-lyxopyranoside
COc1cc(cc(c1O)O)c2c(cc3c(cc(cc3[o+]2)O)O)O[C@H]4[C@@H]([C@@H]([C@H](CO4)O)O)O
InChI=1S/C21H20O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6,13,18-19,21,25,27-28H,7H2,1H3,(H3-,22,23,24,26)/p+1/t13-,18+,19+,21-/m0/s1
XYWFSSFJPFAYCA-MFXKZOTRSA-O
CSID:4885062, http://www.chemspider.com/Chemical-Structure.4885062.html (accessed 15:49, May 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) = 0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.07 (Adapted Stein & Brown method) Melting Pt (deg C): 293.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-020 (Modified Grain method) Subcooled liquid VP: 2.7E-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): 3477 log Kow used: 0.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3205e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.745E-024 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) : 0.9102 Biowin2 (Non-Linear Model) : 0.2698 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8360 (weeks ) Biowin4 (Primary Survey Model) : 3.8041 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4227 Biowin6 (MITI Non-Linear Model): 0.0159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7238 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): 3.6E-015 Pa (2.7E-017 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E+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 = 361.3387 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.313 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 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 : 308.4 Log Koc: 2.489 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: 0.25 (estimated) Volatilization from Water: Henry LC: 4.74E-024 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.616E+020 hours (1.09E+019 days) Half-Life from Model Lake : 2.854E+021 hours (1.189E+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 7.9e-006 0.559 1000 Water 38.1 360 1000 Soil 61.9 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 585 hr
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