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7-Hydroxy-3-(2-methoxyphenoxy)-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-one
CN1CCN(CC1)Cc2c(ccc3c2occ(c3=O)Oc4ccccc4OC)O
InChI=1S/C22H24N2O5/c1-23-9-11-24(12-10-23)13-16-17(25)8-7-15-21(26)20(14-28-22(15)16)29-19-6-4-3-5-18(19)27-2/h3-8,14,25H,9-13H2,1-2H3
HYCKJPSLSJCOSJ-UHFFFAOYSA-N
CSID:4158957, http://www.chemspider.com/Chemical-Structure.4158957.html (accessed 18:42, May 13, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.67 (Adapted Stein & Brown method) Melting Pt (deg C): 229.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-012 (Modified Grain method) Subcooled liquid VP: 3.69E-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): 7014 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4336.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.755E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -17.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6667 Biowin2 (Non-Linear Model) : 0.5334 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6730 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9486 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2102 Biowin6 (MITI Non-Linear Model): 0.0242 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3834 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): 4.92E-008 Pa (3.69E-010 mm Hg) Log Koa (Koawin est ): 18.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 61 Octanol/air (Koa) model: 9.02E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 416.0717 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.509 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4.375000 E-17 cm3/molecule-sec Half-Life = 0.262 Days (at 7E11 mol/cm3) Half-Life = 6.287 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.633E+004 Log Koc: 4.822 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 = -0.413 (BCF = 0.3865) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 1.92E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.072E+015 hours (2.53E+014 days) Half-Life from Model Lake : 6.624E+016 hours (2.76E+015 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 4.72e-009 0.562 1000 Water 38.3 4.32e+003 1000 Soil 61.6 8.64e+003 1000 Sediment 0.0981 3.89e+004 0 Persistence Time: 2.02e+003 hr
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