Try beta.chemspider
- 5 of 5 defined stereocentres
2-(5-Hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranoside
O=C1\C=C(/Oc2cc(OC)cc(O)c12)c4c(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)cccc4
InChI=1S/C22H22O10/c1-29-10-6-12(24)18-13(25)8-15(30-16(18)7-10)11-4-2-3-5-14(11)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
NCWUWWMZUSHZKJ-MIUGBVLSSA-N
CSID:7778839, http://www.chemspider.com/Chemical-Structure.7778839.html (accessed 00:10, May 10, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.03 (Adapted Stein & Brown method) Melting Pt (deg C): 291.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-020 (Modified Grain method) Subcooled liquid VP: 3.73E-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): 383.6 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.966e+005 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 : 5.97E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.217E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -20.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3409 Biowin2 (Non-Linear Model) : 0.9927 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7034 (weeks-months) Biowin4 (Primary Survey Model) : 3.9606 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9653 Biowin6 (MITI Non-Linear Model): 0.3517 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8303 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): 4.97E-015 Pa (3.73E-017 mm Hg) Log Koa (Koawin est ): 22.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03E+008 Octanol/air (Koa) model: 2.52E+009 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 = 293.4204 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.246 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 : 86.96 Log Koc: 1.939 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 = -1.115 (BCF = 0.07669) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 5.97E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.072E+019 hours (8.634E+017 days) Half-Life from Model Lake : 2.26E+020 hours (9.419E+018 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 3.61e-005 0.656 1000 Water 34.8 900 1000 Soil 65.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.15e+003 hr
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