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2-(2-Methoxyphenyl)-6-methyl-4H-chromen-4-one
Cc1ccc2c(c1)c(=O)cc(o2)c3ccccc3OC
InChI=1S/C17H14O3/c1-11-7-8-16-13(9-11)14(18)10-17(20-16)12-5-3-4-6-15(12)19-2/h3-10H,1-2H3
QEIHFNZSIRWEBX-UHFFFAOYSA-N
CSID:810931, http://www.chemspider.com/Chemical-Structure.810931.html (accessed 00:47, May 10, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.11 (Adapted Stein & Brown method) Melting Pt (deg C): 149.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.89E-007 (Modified Grain method) Subcooled liquid VP: 1.09E-005 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): 5.627 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55505 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 : 2.36E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.668E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -7.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.156 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9461 Biowin2 (Non-Linear Model) : 0.9791 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3971 (weeks-months) Biowin4 (Primary Survey Model) : 3.5270 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5337 Biowin6 (MITI Non-Linear Model): 0.3806 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3927 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): 0.00145 Pa (1.09E-005 mm Hg) Log Koa (Koawin est ): 11.156 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00206 Octanol/air (Koa) model: 0.0352 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0694 Mackay model : 0.142 Octanol/air (Koa) model: 0.738 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.6281 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.697 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1737 Log Koc: 3.240 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 = 1.645 (BCF = 44.15) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 2.36E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.048E+005 hours (1.687E+004 days) Half-Life from Model Lake : 4.417E+006 hours (1.84E+005 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.0141 1.48 1000 Water 12.1 900 1000 Soil 83.9 1.8e+003 1000 Sediment 3.96 8.1e+003 0 Persistence Time: 1.64e+003 hr
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