Ethyl 5-(7-methoxy-2-methyl-4-oxo-6-propyl-4H-chromen-3-yl)-2-furoate
CCCc1cc2c(cc1OC)oc(c(c2=O)c3ccc(o3)C(=O)OCC)C
InChI=1S/C21H22O6/c1-5-7-13-10-14-18(11-17(13)24-4)26-12(3)19(20(14)22)15-8-9-16(27-15)21(23)25-6-2/h8-11H,5-7H2,1-4H3
MGAWPNOIRYVMLH-UHFFFAOYSA-N
CSID:852808, http://www.chemspider.com/Chemical-Structure.852808.html (accessed 02:55, Mar 26, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.75 (Adapted Stein & Brown method) Melting Pt (deg C): 198.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-009 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 0.1998 log Kow used: 5.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14758 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.732E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.11 (KowWin est) Log Kaw used: -8.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.753 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0707 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3073 (weeks-months) Biowin4 (Primary Survey Model) : 3.6058 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5398 Biowin6 (MITI Non-Linear Model): 0.2789 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2023 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): 2.11E-005 Pa (1.58E-007 mm Hg) Log Koa (Koawin est ): 13.753 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.142 Octanol/air (Koa) model: 13.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.837 Mackay model : 0.919 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.5922 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4894 Log Koc: 3.690 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.895E-002 L/mol-sec Kb Half-Life at pH 8: 81.074 days Kb Half-Life at pH 7: 2.220 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.398 (BCF = 250) log Kow used: 5.11 (estimated) Volatilization from Water: Henry LC: 5.56E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.027E+007 hours (8.444E+005 days) Half-Life from Model Lake : 2.211E+008 hours (9.212E+006 days) Removal In Wastewater Treatment: Total removal: 80.90 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.20 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 0.0021 0.291 1000 Water 8.3 900 1000 Soil 67.7 1.8e+003 1000 Sediment 24 8.1e+003 0 Persistence Time: 2.07e+003 hr
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