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7-Hydroxy-3-(3-methoxyphenoxy)-8-(4-morpholinylmethyl)-4H-chromen-4-one
COc1cccc(c1)Oc2coc3c(c2=O)ccc(c3CN4CCOCC4)O
InChI=1S/C21H21NO6/c1-25-14-3-2-4-15(11-14)28-19-13-27-21-16(20(19)24)5-6-18(23)17(21)12-22-7-9-26-10-8-22/h2-6,11,13,23H,7-10,12H2,1H3
VXVYVULZJGLXHY-UHFFFAOYSA-N
CSID:4100909, http://www.chemspider.com/Chemical-Structure.4100909.html (accessed 18:49, May 21, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.98 (Adapted Stein & Brown method) Melting Pt (deg C): 229.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.57E-014 (Modified Grain method) Subcooled liquid VP: 1.36E-011 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): 138.3 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2142.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.98E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.126E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -14.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0944 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1010 (months ) Biowin4 (Primary Survey Model) : 3.2486 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3391 Biowin6 (MITI Non-Linear Model): 0.0410 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7923 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): 1.81E-009 Pa (1.36E-011 mm Hg) Log Koa (Koawin est ): 16.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+003 Octanol/air (Koa) model: 5.04E+003 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 = 510.1451 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.096 Min Ozone Reaction: OVERALL Ozone Rate Constant = 64.230003 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.693 Min 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 : 10 Log Koc: 1.000 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 = 0.605 (BCF = 4.031) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 5.98E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.917E+013 hours (7.988E+011 days) Half-Life from Model Lake : 2.091E+014 hours (8.714E+012 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 4.93e-005 0.231 1000 Water 30.1 1.44e+003 1000 Soil 69.8 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.63e+003 hr
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