Ethyl 5-[2-(diethylamino)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
CCN(CC)C(=O)COc1ccc2c(c1)c(c(o2)C)C(=O)OCC
InChI=1S/C18H23NO5/c1-5-19(6-2)16(20)11-23-13-8-9-15-14(10-13)17(12(4)24-15)18(21)22-7-3/h8-10H,5-7,11H2,1-4H3
NLSKKFQXOZXEMG-UHFFFAOYSA-N
CSID:572372, http://www.chemspider.com/Chemical-Structure.572372.html (accessed 08:53, Mar 29, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.22 (Adapted Stein & Brown method) Melting Pt (deg C): 182.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-008 (Modified Grain method) Subcooled liquid VP: 5.76E-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): 15.67 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.639E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -9.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1597 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4155 (weeks-months) Biowin4 (Primary Survey Model) : 3.8097 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6509 Biowin6 (MITI Non-Linear Model): 0.4999 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1747 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): 7.68E-005 Pa (5.76E-007 mm Hg) Log Koa (Koawin est ): 13.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0391 Octanol/air (Koa) model: 3.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.585 Mackay model : 0.758 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.7710 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.514 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.671 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5399 Log Koc: 3.732 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.732 (BCF = 53.9) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 2.68E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.989E+008 hours (1.662E+007 days) Half-Life from Model Lake : 4.352E+009 hours (1.813E+008 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 5.88e-005 3.03 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.403 8.1e+003 0 Persistence Time: 1.8e+003 hr
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