Try beta.chemspider
2-(3,4-Dihydroxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-4-one
COc1c(c2c(=O)cc(oc2c(c1OC)OC)c3ccc(c(c3)O)O)O
InChI=1S/C18H16O8/c1-23-16-14(22)13-11(21)7-12(8-4-5-9(19)10(20)6-8)26-15(13)17(24-2)18(16)25-3/h4-7,19-20,22H,1-3H3
UWNUJPINKMRKKR-UHFFFAOYSA-N
CSID:136978, http://www.chemspider.com/Chemical-Structure.136978.html (accessed 09:23, Apr 24, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.32 (Adapted Stein & Brown method) Melting Pt (deg C): 229.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-013 (Modified Grain method) Subcooled liquid VP: 5.26E-011 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): 328.5 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.237 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 : 1.06E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.878E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -18.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4579 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3171 (weeks-months) Biowin4 (Primary Survey Model) : 3.7332 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7636 Biowin6 (MITI Non-Linear Model): 0.5400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7999 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): 7.01E-009 Pa (5.26E-011 mm Hg) Log Koa (Koawin est ): 20.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 428 Octanol/air (Koa) model: 7.13E+007 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 = 233.3238 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.550 Hrs 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 : 4.945E+004 Log Koc: 4.694 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 = 0.077 (BCF = 1.193) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 1.06E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.048E+017 hours (4.369E+015 days) Half-Life from Model Lake : 1.144E+018 hours (4.766E+016 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 2.51e-009 0.775 1000 Water 21.3 900 1000 Soil 78.6 1.8e+003 1000 Sediment 0.093 8.1e+003 0 Persistence Time: 1.47e+003 hr
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