Ethyl 5-(7-hydroxy-2-methyl-4-oxo-6-propyl-4H-chromen-3-yl)-2-furoate
CCCc1cc2c(cc1O)oc(c(c2=O)c3ccc(o3)C(=O)OCC)C
InChI=1S/C20H20O6/c1-4-6-12-9-13-17(10-14(12)21)25-11(3)18(19(13)22)15-7-8-16(26-15)20(23)24-5-2/h7-10,21H,4-6H2,1-3H3
SBJWLYSVWLZCGZ-UHFFFAOYSA-N
CSID:4614881, http://www.chemspider.com/Chemical-Structure.4614881.html (accessed 04:22, Apr 19, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.93 (Adapted Stein & Brown method) Melting Pt (deg C): 203.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-010 (Modified Grain method) Subcooled liquid VP: 1.18E-008 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): 2.787 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.5775 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.78E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.574E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -11.398 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0613 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4528 (weeks-months) Biowin4 (Primary Survey Model) : 3.5886 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4501 Biowin6 (MITI Non-Linear Model): 0.1980 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1845 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): 1.57E-006 Pa (1.18E-008 mm Hg) Log Koa (Koawin est ): 15.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91 Octanol/air (Koa) model: 2.18E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.9026 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 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): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.114E+004 Log Koc: 4.047 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 = 1.966 (BCF = 92.43) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 9.78E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.13E+010 hours (4.709E+008 days) Half-Life from Model Lake : 1.233E+011 hours (5.137E+009 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 6.71e-005 0.292 1000 Water 9.9 900 1000 Soil 81.8 1.8e+003 1000 Sediment 8.32 8.1e+003 0 Persistence Time: 2e+003 hr
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