Try beta.chemspider
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-4H-chromen-4-one
COc1cc2c(c(c1O)O)c(=O)c(c(o2)c3ccc(c(c3)O)O)OC
InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3
WGWGXVOAFMLMJZ-UHFFFAOYSA-N
CSID:131209, http://www.chemspider.com/Chemical-Structure.131209.html (accessed 04:30, Apr 26, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.51 (Adapted Stein & Brown method) Melting Pt (deg C): 233.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-013 (Modified Grain method) Subcooled liquid VP: 2.62E-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): 1351 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1394.6 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 : 2.07E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.958E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -20.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9692 Biowin2 (Non-Linear Model) : 0.9121 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5120 (weeks-months) Biowin4 (Primary Survey Model) : 3.6292 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4822 Biowin6 (MITI Non-Linear Model): 0.1643 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3250 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): 3.49E-009 Pa (2.62E-011 mm Hg) Log Koa (Koawin est ): 21.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 859 Octanol/air (Koa) model: 8.75E+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 = 252.2692 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 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 : 1393 Log Koc: 3.144 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 = -0.400 (BCF = 0.3977) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 2.07E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.263E+018 hours (2.193E+017 days) Half-Life from Model Lake : 5.742E+019 hours (2.392E+018 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 1.26e-010 0.346 1000 Water 33.3 900 1000 Soil 66.6 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.18e+003 hr
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