Try beta.chemspider
- 5 of 5 defined stereocentres
6-O-[2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl]-alpha-L-glucopyranose
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)O)O)O)O)O)O)O
InChI=1S/C21H20O13/c22-7-2-1-6(3-8(7)23)18-16(29)14(27)12-9(24)4-10(25)19(20(12)34-18)32-5-11-13(26)15(28)17(30)21(31)33-11/h1-4,11,13,15,17,21-26,28-31H,5H2/t11-,13-,15+,17-,21+/m0/s1
NJRNTHPOSFKYAU-USXYKIIOSA-N
CSID:5883775, http://www.chemspider.com/Chemical-Structure.5883775.html (accessed 19:32, Apr 26, 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) = -3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 825.02 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-026 (Modified Grain method) Subcooled liquid VP: 1.19E-022 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): 1e+006 log Kow used: -3.70 (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 : 4.56E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.466E-032 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.70 (KowWin est) Log Kaw used: -23.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.029 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8263 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3216 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0887 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8040 Biowin6 (MITI Non-Linear Model): 0.0658 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6267 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): 1.59E-020 Pa (1.19E-022 mm Hg) Log Koa (Koawin est ): 20.029 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+014 Octanol/air (Koa) model: 2.62E+007 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 = 345.8485 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.267 Min Ozone Reaction: OVERALL Ozone Rate Constant = 50.875000 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.437 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: -3.70 (estimated) Volatilization from Water: Henry LC: 4.56E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.814E+022 hours (1.173E+021 days) Half-Life from Model Lake : 3.07E+023 hours (1.279E+022 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 0.0236 0.313 1000 Water 37.8 208 1000 Soil 62.1 416 1000 Sediment 0.0654 1.87e+003 0 Persistence Time: 313 hr
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