Ethyl 4-({8-[(diethylamino)methyl]-7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate
CCN(CC)Cc1c(ccc2c1oc(c(c2=O)Oc3ccc(cc3)C(=O)OCC)C)O
InChI=1S/C24H27NO6/c1-5-25(6-2)14-19-20(26)13-12-18-21(27)22(15(4)30-23(18)19)31-17-10-8-16(9-11-17)24(28)29-7-3/h8-13,26H,5-7,14H2,1-4H3
ORNWTPNFDAVHJW-UHFFFAOYSA-N
CSID:4558342, http://www.chemspider.com/Chemical-Structure.4558342.html (accessed 13:10, Mar 28, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.62 (Adapted Stein & Brown method) Melting Pt (deg C): 234.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.39E-013 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 22.57 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.873 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.329E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -13.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9004 Biowin2 (Non-Linear Model) : 0.9776 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0620 (months ) Biowin4 (Primary Survey Model) : 3.3465 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4212 Biowin6 (MITI Non-Linear Model): 0.0978 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8423 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): 2.29E-008 Pa (1.72E-010 mm Hg) Log Koa (Koawin est ): 18.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 131 Octanol/air (Koa) model: 3.37E+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 = 332.8308 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.138 Min Ozone Reaction: OVERALL Ozone Rate Constant = 28.437500 E-17 cm3/molecule-sec Half-Life = 0.040 Days (at 7E11 mol/cm3) Half-Life = 58.030 Min 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 : 2.109E+004 Log Koc: 4.324 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.963E-002 L/mol-sec Kb Half-Life at pH 8: 202.433 days Kb Half-Life at pH 7: 5.542 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.671 (BCF = 46.93) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 2.64E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.575E+012 hours (1.906E+011 days) Half-Life from Model Lake : 4.99E+013 hours (2.079E+012 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 9.77e-006 0.429 1000 Water 8.26 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 3.74 1.3e+004 0 Persistence Time: 2.97e+003 hr
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