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- 4 of 5 defined stereocentres
5-Hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl methyl D-glucopyranosiduronate
COc1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)OC)O)O)O)O
InChI=1S/C23H22O11/c1-30-11-5-3-10(4-6-11)15-9-14(25)17-13(24)7-12(8-16(17)33-15)32-23-20(28)18(26)19(27)21(34-23)22(29)31-2/h3-9,18-21,23-24,26-28H,1-2H3/t18-,19-,20+,21-,23?/m0/s1
NCDRCVIENURMRZ-XURRJDJLSA-N
CSID:4589932, http://www.chemspider.com/Chemical-Structure.4589932.html (accessed 23:20, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.35 (Adapted Stein & Brown method) Melting Pt (deg C): 288.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-020 (Modified Grain method) Subcooled liquid VP: 5.86E-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): 105.3 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81789 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.090E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -21.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3431 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6217 (weeks-months) Biowin4 (Primary Survey Model) : 4.0197 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0155 Biowin6 (MITI Non-Linear Model): 0.4042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7639 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): 7.81E-015 Pa (5.86E-017 mm Hg) Log Koa (Koawin est ): 22.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.84E+008 Octanol/air (Koa) model: 2.05E+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 = 276.0858 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.894 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 : 12.75 Log Koc: 1.106 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.266E-001 L/mol-sec Kb Half-Life at pH 8: 63.341 days Kb Half-Life at pH 7: 1.734 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.119 (BCF = 0.76) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 2.07E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.161E+019 hours (2.567E+018 days) Half-Life from Model Lake : 6.721E+020 hours (2.8E+019 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 6.72e-006 0.686 1000 Water 25.9 900 1000 Soil 74 1.8e+003 1000 Sediment 0.0851 8.1e+003 0 Persistence Time: 1.35e+003 hr
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