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- Double-bond stereo
(2E)-4-{[2-(Methoxycarbonyl)-1-benzofuran-3-yl]amino}-4-oxo-2-butenoic acid
COC(=O)c1c(c2ccccc2o1)NC(=O)/C=C/C(=O)O
InChI=1S/C14H11NO6/c1-20-14(19)13-12(15-10(16)6-7-11(17)18)8-4-2-3-5-9(8)21-13/h2-7H,1H3,(H,15,16)(H,17,18)/b7-6+
QFKWXNCOZCAJQU-VOTSOKGWSA-N
CSID:1222037, http://www.chemspider.com/Chemical-Structure.1222037.html (accessed 13:15, Jun 14, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.68 (Adapted Stein & Brown method) Melting Pt (deg C): 214.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-010 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 422.3 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5260.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.56E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.929E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -15.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.198 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0669 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0106 (weeks ) Biowin4 (Primary Survey Model) : 4.2504 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5488 Biowin6 (MITI Non-Linear Model): 0.3098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0185 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.96E-006 Pa (2.22E-008 mm Hg) Log Koa (Koawin est ): 17.198 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01 Octanol/air (Koa) model: 3.87E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.1743 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 68.1053 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.911 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.885 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 120.8 Log Koc: 2.082 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 9.56E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.042E+014 hours (4.34E+012 days) Half-Life from Model Lake : 1.136E+015 hours (4.734E+013 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 1.09e-008 3.77 1000 Water 25.3 360 1000 Soil 74.6 720 1000 Sediment 0.0731 3.24e+003 0 Persistence Time: 686 hr
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