7-Ethoxy-2-methyl-3-phenyl-4H-chromen-4-one
CCOc1ccc2c(c1)oc(c(c2=O)c3ccccc3)C
InChI=1S/C18H16O3/c1-3-20-14-9-10-15-16(11-14)21-12(2)17(18(15)19)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3
KQMZLYFEPUYWEW-UHFFFAOYSA-N
CSID:652628, http://www.chemspider.com/Chemical-Structure.652628.html (accessed 14:17, May 28, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.72 (Adapted Stein & Brown method) Melting Pt (deg C): 150.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-007 (Modified Grain method) Subcooled liquid VP: 6.04E-006 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): 1.783 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27145 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 : 4.44E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.620E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -6.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0128 Biowin2 (Non-Linear Model) : 0.9924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4630 (weeks-months) Biowin4 (Primary Survey Model) : 3.5802 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5024 Biowin6 (MITI Non-Linear Model): 0.3410 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1218 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): 0.000805 Pa (6.04E-006 mm Hg) Log Koa (Koawin est ): 11.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00373 Octanol/air (Koa) model: 0.0577 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.119 Mackay model : 0.23 Octanol/air (Koa) model: 0.822 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.8094 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min Fraction sorbed to airborne particulates (phi): 0.174 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3269 Log Koc: 3.514 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 = 2.023 (BCF = 105.5) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 4.44E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.208E+005 hours (9199 days) Half-Life from Model Lake : 2.409E+006 hours (1.004E+005 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.00855 0.291 1000 Water 13.3 900 1000 Soil 73.2 1.8e+003 1000 Sediment 13.4 8.1e+003 0 Persistence Time: 1.36e+003 hr
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