7-Butoxy-3-(2-methoxyphenyl)-4H-chromen-4-one
CCCCOc1ccc2c(c1)occ(c2=O)c3ccccc3OC
InChI=1S/C20H20O4/c1-3-4-11-23-14-9-10-16-19(12-14)24-13-17(20(16)21)15-7-5-6-8-18(15)22-2/h5-10,12-13H,3-4,11H2,1-2H3
MCUDTLXDOGQZBB-UHFFFAOYSA-N
CSID:1278402, http://www.chemspider.com/Chemical-Structure.1278402.html (accessed 21:54, Apr 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.56 (Adapted Stein & Brown method) Melting Pt (deg C): 174.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-008 (Modified Grain method) Subcooled liquid VP: 9.99E-007 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): 3.775 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.568 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 : 1.55E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.211E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -7.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1456 Biowin2 (Non-Linear Model) : 0.0080 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6827 (weeks-months) Biowin4 (Primary Survey Model) : 3.6842 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2697 Biowin6 (MITI Non-Linear Model): 0.0486 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9670 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): 0.000133 Pa (9.99E-007 mm Hg) Log Koa (Koawin est ): 11.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0225 Octanol/air (Koa) model: 0.0337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.449 Mackay model : 0.643 Octanol/air (Koa) model: 0.73 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 270.0803 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.514 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.325000 E-17 cm3/molecule-sec Half-Life = 0.181 Days (at 7E11 mol/cm3) Half-Life = 4.348 Hrs Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 169.7 Log Koc: 2.230 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 = 2.337 (BCF = 217.4) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 1.55E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.803E+005 hours (2.835E+004 days) Half-Life from Model Lake : 7.422E+006 hours (3.092E+005 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.0136 0.78 1000 Water 13.5 900 1000 Soil 83.7 1.8e+003 1000 Sediment 2.77 8.1e+003 0 Persistence Time: 1.46e+003 hr
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