Try beta.chemspider
- 5 of 5 defined stereocentres
5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-acetyl-beta-D-glucopyranoside
Oc1ccc(cc1)C\2=C\C(=O)c3c(O)cc(cc3O/2)O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O
InChI=1S/C23H22O11/c1-10(24)31-9-18-20(28)21(29)22(30)23(34-18)32-13-6-14(26)19-15(27)8-16(33-17(19)7-13)11-2-4-12(25)5-3-11/h2-8,18,20-23,25-26,28-30H,9H2,1H3/t18-,20-,21+,22-,23-/m1/s1
LYFXRHUNCZZUTQ-DODNOZFWSA-N
CSID:10306105, http://www.chemspider.com/Chemical-Structure.10306105.html (accessed 14:42, 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) = 0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.88 (Adapted Stein & Brown method) Melting Pt (deg C): 305.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-021 (Modified Grain method) Subcooled liquid VP: 3.71E-018 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): 2707 log Kow used: 0.19 (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: Esters Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.295E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.19 (KowWin est) Log Kaw used: -22.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.979 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4113 Biowin2 (Non-Linear Model) : 0.0066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9387 (weeks ) Biowin4 (Primary Survey Model) : 3.8983 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6389 Biowin6 (MITI Non-Linear Model): 0.0342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0025 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): 4.95E-016 Pa (3.71E-018 mm Hg) Log Koa (Koawin est ): 22.979 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.06E+009 Octanol/air (Koa) model: 2.34E+010 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 = 393.8043 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.556 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.325000 E-17 cm3/molecule-sec Half-Life = 0.181 Days (at 7E11 mol/cm3) Half-Life = 4.348 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.632E-001 L/mol-sec Kb Half-Life at pH 8: 30.478 days Kb Half-Life at pH 7: 304.777 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.19 (estimated) Volatilization from Water: Henry LC: 3.98E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.204E+021 hours (1.335E+020 days) Half-Life from Model Lake : 3.495E+022 hours (1.456E+021 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 5.21e-006 0.567 1000 Water 38.2 360 1000 Soil 61.7 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 584 hr
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