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- Double-bond stereo
(2E)-4-{[4,5-Dimethyl-3-(propoxycarbonyl)-2-thienyl]amino}-4-oxo-2-butenoic acid
CCCOC(=O)c1c(c(sc1NC(=O)/C=C/C(=O)O)C)C
InChI=1S/C14H17NO5S/c1-4-7-20-14(19)12-8(2)9(3)21-13(12)15-10(16)5-6-11(17)18/h5-6H,4,7H2,1-3H3,(H,15,16)(H,17,18)/b6-5+
NFQWICKJISFMTH-AATRIKPKSA-N
CSID:1382984, http://www.chemspider.com/Chemical-Structure.1382984.html (accessed 14:56, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.06 (Adapted Stein & Brown method) Melting Pt (deg C): 214.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-010 (Modified Grain method) Subcooled liquid VP: 2.04E-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): 13.52 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 548.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Thiophenes-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.879E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -14.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1657 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8120 (weeks ) Biowin4 (Primary Survey Model) : 4.0814 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6319 Biowin6 (MITI Non-Linear Model): 0.3902 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2913 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): 2.72E-006 Pa (2.04E-008 mm Hg) Log Koa (Koawin est ): 17.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1 Octanol/air (Koa) model: 1.29E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.8552 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 211.7862 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.609 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.606 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): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.56 Log Koc: 1.219 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.14E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.062E+012 hours (3.776E+011 days) Half-Life from Model Lake : 9.886E+013 hours (4.119E+012 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 1.24e-007 1.21 1000 Water 16.3 360 1000 Soil 83.2 720 1000 Sediment 0.578 3.24e+003 0 Persistence Time: 783 hr
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