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Ethyl 5-(2-ethoxy-2-oxoethoxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
CCOC(=O)COc1ccc2c(c1)c(c(o2)c3ccc(cc3)OC)C(=O)OCC
InChI=1S/C22H22O7/c1-4-26-19(23)13-28-16-10-11-18-17(12-16)20(22(24)27-5-2)21(29-18)14-6-8-15(25-3)9-7-14/h6-12H,4-5,13H2,1-3H3
XEWBIQYUGNZRGG-UHFFFAOYSA-N
CSID:1257689, http://www.chemspider.com/Chemical-Structure.1257689.html (accessed 17:17, Apr 26, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.98 (Adapted Stein & Brown method) Melting Pt (deg C): 190.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-009 (Modified Grain method) Subcooled liquid VP: 5.52E-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): 0.2385 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15241 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.242E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -8.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1701 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4829 (weeks-months) Biowin4 (Primary Survey Model) : 3.8851 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8118 Biowin6 (MITI Non-Linear Model): 0.6790 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7071 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): 7.36E-006 Pa (5.52E-008 mm Hg) Log Koa (Koawin est ): 13.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.408 Octanol/air (Koa) model: 14.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.9728 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.293 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.58E+004 Log Koc: 4.199 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.243E+000 L/mol-sec Kb Half-Life at pH 8: 1.891 days Kb Half-Life at pH 7: 18.906 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.013 (BCF = 1031) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 2.7E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.328E+007 hours (1.803E+006 days) Half-Life from Model Lake : 4.722E+008 hours (1.967E+007 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.0036 4.59 1000 Water 9.04 900 1000 Soil 77 1.8e+003 1000 Sediment 13.9 8.1e+003 0 Persistence Time: 2.1e+003 hr
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