5,7-Dimethoxy-6-(5-methoxy-6-methyl-4-oxo-4H-pyran-2-yl)-2-phenyl-4H-chromen-4-one
O=C1\C=C(/O/C(=C1/OC)C)c2c(OC)cc3O/C(=C\C(=O)c3c2OC)c4ccccc4
InChI=1S/C24H20O7/c1-13-23(28-3)16(26)11-19(30-13)22-18(27-2)12-20-21(24(22)29-4)15(25)10-17(31-20)14-8-6-5-7-9-14/h5-12H,1-4H3
GVWXIXXSXKCKKX-UHFFFAOYSA-N
CSID:8652616, http://www.chemspider.com/Chemical-Structure.8652616.html (accessed 14:12, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.49 (Adapted Stein & Brown method) Melting Pt (deg C): 238.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-012 (Modified Grain method) Subcooled liquid VP: 9.91E-010 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): 1.022 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1269 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.614E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -12.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.746 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3902 Biowin2 (Non-Linear Model) : 0.1014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0554 (months ) Biowin4 (Primary Survey Model) : 3.4135 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3488 Biowin6 (MITI Non-Linear Model): 0.0344 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7479 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): 1.32E-007 Pa (9.91E-010 mm Hg) Log Koa (Koawin est ): 16.746 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.7 Octanol/air (Koa) model: 1.37E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 313.5048 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.565 Min Ozone Reaction: OVERALL Ozone Rate Constant = 18.287498 E-17 cm3/molecule-sec Half-Life = 0.063 Days (at 7E11 mol/cm3) Half-Life = 1.504 Hrs 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 : 189.1 Log Koc: 2.277 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 = 1.480 (BCF = 30.21) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 3.65E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.289E+011 hours (1.37E+010 days) Half-Life from Model Lake : 3.588E+012 hours (1.495E+011 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 2.44e-005 0.53 1000 Water 8.6 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.12 1.3e+004 0 Persistence Time: 2.91e+003 hr
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