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3-(4-Methoxyphenoxy)-7-(3-phenylpropoxy)-4H-chromen-4-one
COc1ccc(cc1)Oc2coc3cc(ccc3c2=O)OCCCc4ccccc4
InChI=1S/C25H22O5/c1-27-19-9-11-20(12-10-19)30-24-17-29-23-16-21(13-14-22(23)25(24)26)28-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-14,16-17H,5,8,15H2,1H3
GDDPOCHUYYNWQL-UHFFFAOYSA-N
CSID:1314440, http://www.chemspider.com/Chemical-Structure.1314440.html (accessed 01:43, Jul 6, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.16 (Adapted Stein & Brown method) Melting Pt (deg C): 222.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-011 (Modified Grain method) Subcooled liquid VP: 7.52E-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): 0.1083 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26159 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 : 5.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.797E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -7.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3146 Biowin2 (Non-Linear Model) : 0.0413 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1009 (months ) Biowin4 (Primary Survey Model) : 3.3160 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1683 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7984 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): 1E-006 Pa (7.52E-009 mm Hg) Log Koa (Koawin est ): 12.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.99 Octanol/air (Koa) model: 1.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.1421 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.195 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.100000 E-17 cm3/molecule-sec Half-Life = 0.225 Days (at 7E11 mol/cm3) Half-Life = 5.393 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1490 Log Koc: 3.173 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 = 3.300 (BCF = 1996) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 5.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.294E+006 hours (9.558E+004 days) Half-Life from Model Lake : 2.503E+007 hours (1.043E+006 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 0.0143 0.8 1000 Water 7.41 1.44e+003 1000 Soil 58.6 2.88e+003 1000 Sediment 34 1.3e+004 0 Persistence Time: 2.49e+003 hr
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