Try beta.chemspider
7-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl hexopyranoside
c1cc(ccc1C2CC(=O)c3c(cc(cc3OC4C(C(C(C(O4)CO)O)O)O)O)O2)O
InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-6,13,16,18-24,26-28H,7-8H2
MFQIWHVVFBCURA-UHFFFAOYSA-N
CSID:2724595, http://www.chemspider.com/Chemical-Structure.2724595.html (accessed 15:47, May 21, 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) = -0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.32 (Adapted Stein & Brown method) Melting Pt (deg C): 294.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-020 (Modified Grain method) Subcooled liquid VP: 2.08E-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): 1e+004 log Kow used: -0.17 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.177E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.17 (KowWin est) Log Kaw used: -26.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3306 Biowin2 (Non-Linear Model) : 0.9769 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8444 (weeks ) Biowin4 (Primary Survey Model) : 3.9405 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8734 Biowin6 (MITI Non-Linear Model): 0.3435 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7992 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): 2.77E-015 Pa (2.08E-017 mm Hg) Log Koa (Koawin est ): 26.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+009 Octanol/air (Koa) model: 8.51E+013 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 = 309.3300 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.896 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 44.09 Log Koc: 1.644 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: -0.17 (estimated) Volatilization from Water: Henry LC: 4.77E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.558E+025 hours (1.066E+024 days) Half-Life from Model Lake : 2.791E+026 hours (1.163E+025 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 1.05e-010 0.83 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight