- Double-bond stereo
Ethyl 5-{[(2E)-4-ethoxy-4-oxo-2-buten-1-yl]oxy}-2-methyl-1-benzofuran-3-carboxylate
CCOC(=O)/C=C/COc1ccc2c(c1)c(c(o2)C)C(=O)OCC
InChI=1S/C18H20O6/c1-4-21-16(19)7-6-10-23-13-8-9-15-14(11-13)17(12(3)24-15)18(20)22-5-2/h6-9,11H,4-5,10H2,1-3H3/b7-6+
RSNHBMHCHZCEIH-VOTSOKGWSA-N
CSID:4706708, http://www.chemspider.com/Chemical-Structure.4706708.html (accessed 22:47, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.48 (Adapted Stein & Brown method) Melting Pt (deg C): 119.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.41E-007 (Modified Grain method) Subcooled liquid VP: 6.47E-006 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): 1.708 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9853 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.65E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.897E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -7.505 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1243 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6122 (weeks-months) Biowin4 (Primary Survey Model) : 3.8347 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8336 Biowin6 (MITI Non-Linear Model): 0.7682 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4715 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): 0.000863 Pa (6.47E-006 mm Hg) Log Koa (Koawin est ): 11.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00348 Octanol/air (Koa) model: 0.153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.112 Mackay model : 0.218 Octanol/air (Koa) model: 0.925 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.6036 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 87.2636 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.471 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3238 Log Koc: 3.510 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.659E-002 L/mol-sec Kb Half-Life at pH 8: 172.175 days Kb Half-Life at pH 7: 4.714 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.605 (BCF = 402.6) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 7.65E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.395E+006 hours (5.814E+004 days) Half-Life from Model Lake : 1.522E+007 hours (6.342E+005 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.00582 2.85 1000 Water 10.8 900 1000 Soil 84.2 1.8e+003 1000 Sediment 4.99 8.1e+003 0 Persistence Time: 1.87e+003 hr
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