Try beta.chemspider
- 5 of 5 defined stereocentres
5,6-Dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-L-galactopyranoside
O=C3\C=C(/Oc2cc(O[C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)CO)c(O)c(O)c23)c4ccccc4
InChI=1S/C21H20O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-28H,8H2/t14-,17+,19+,20-,21-/m0/s1
IPQKDIRUZHOIOM-MNTPABRBSA-N
CSID:5422560, http://www.chemspider.com/Chemical-Structure.5422560.html (accessed 21:39, Jun 15, 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) = 0.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.21 (Adapted Stein & Brown method) Melting Pt (deg C): 296.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-020 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 616.4 log Kow used: 0.58 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.320E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.58 (KowWin est) Log Kaw used: -23.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4596 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8709 (weeks ) Biowin4 (Primary Survey Model) : 3.9483 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8756 Biowin6 (MITI Non-Linear Model): 0.2573 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0308 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): 2.04E-015 Pa (1.53E-017 mm Hg) Log Koa (Koawin est ): 23.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E+009 Octanol/air (Koa) model: 2.17E+011 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 = 292.7308 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.308 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 : 45.94 Log Koc: 1.662 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: 0.58 (estimated) Volatilization from Water: Henry LC: 1.05E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.159E+022 hours (4.831E+020 days) Half-Life from Model Lake : 1.265E+023 hours (5.27E+021 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.13e-007 0.657 1000 Water 37.1 360 1000 Soil 62.8 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 592 hr
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