Try beta.chemspider
3-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-2-methyl-4H-chromen-4-one
Cc1c(c(=O)c2c(cc(cc2o1)O)O)c3ccc(c(c3)OC)OC
InChI=1S/C18H16O6/c1-9-16(10-4-5-13(22-2)14(6-10)23-3)18(21)17-12(20)7-11(19)8-15(17)24-9/h4-8,19-20H,1-3H3
OKMZAQXBYWZWCL-UHFFFAOYSA-N
CSID:4469018, http://www.chemspider.com/Chemical-Structure.4469018.html (accessed 08:09, Jun 17, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.44 (Adapted Stein & Brown method) Melting Pt (deg C): 206.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-011 (Modified Grain method) Subcooled liquid VP: 1.35E-009 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): 31.52 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 84.625 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 : 2.70E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.207E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -12.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2254 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3895 (weeks-months) Biowin4 (Primary Survey Model) : 3.6626 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6096 Biowin6 (MITI Non-Linear Model): 0.3739 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4238 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): 1.8E-007 Pa (1.35E-009 mm Hg) Log Koa (Koawin est ): 16.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.7 Octanol/air (Koa) model: 7.36E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.5752 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.534 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.249992 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.516E+004 Log Koc: 4.181 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 = 1.168 (BCF = 14.73) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 2.7E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.929E+011 hours (1.637E+010 days) Half-Life from Model Lake : 4.286E+012 hours (1.786E+011 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 1.78e-005 0.292 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.88 8.1e+003 0 Persistence Time: 1.84e+003 hr
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