5,7-Dihydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,8-trimethoxy-4H-chromen-4-one
COc1cc(c(cc1OC)O)c2c(c(=O)c3c(c(c(c(c3o2)OC)O)OC)O)OC
InChI=1S/C20H20O10/c1-25-10-6-8(9(21)7-11(10)26-2)16-19(28-4)14(23)12-13(22)18(27-3)15(24)20(29-5)17(12)30-16/h6-7,21-22,24H,1-5H3
GABPPIKPVIRAPL-UHFFFAOYSA-N
CSID:4589200, http://www.chemspider.com/Chemical-Structure.4589200.html (accessed 19:36, Mar 28, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.63 (Adapted Stein & Brown method) Melting Pt (deg C): 250.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.59E-015 (Modified Grain method) Subcooled liquid VP: 2.17E-012 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): 522.5 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 282.2 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 : 4.13E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.035E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -19.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2139 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1176 (months ) Biowin4 (Primary Survey Model) : 3.7139 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7681 Biowin6 (MITI Non-Linear Model): 0.3852 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7305 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): 2.89E-010 Pa (2.17E-012 mm Hg) Log Koa (Koawin est ): 21.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+004 Octanol/air (Koa) model: 3.92E+008 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 = 254.6180 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.433 Min 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 : 2.803E+004 Log Koc: 4.448 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 = -0.439 (BCF = 0.364) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 4.13E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.907E+018 hours (1.211E+017 days) Half-Life from Model Lake : 3.171E+019 hours (1.321E+018 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 2.69e-009 0.345 1000 Water 36.1 1.44e+003 1000 Soil 63.8 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.45e+003 hr
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