2-{[5-(Dimethylcarbamoyl)-3-(ethoxycarbonyl)-4-methyl-2-thienyl]amino}-2-oxoethyl ethyl 2-butenedioate
CCOC(=O)C=CC(=O)OCC(=O)Nc1c(c(c(s1)C(=O)N(C)C)C)C(=O)OCC
InChI=1S/C19H24N2O8S/c1-6-27-13(23)8-9-14(24)29-10-12(22)20-17-15(19(26)28-7-2)11(3)16(30-17)18(25)21(4)5/h8-9H,6-7,10H2,1-5H3,(H,20,22)
XTNJOOFRSGCLGU-UHFFFAOYSA-N
CSID:2511235, http://www.chemspider.com/Chemical-Structure.2511235.html (accessed 23:05, Mar 28, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.54 (Adapted Stein & Brown method) Melting Pt (deg C): 251.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.76E-013 (Modified Grain method) Subcooled liquid VP: 1.98E-010 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): 40.74 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3685.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.617E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -16.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5354 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4631 (weeks-months) Biowin4 (Primary Survey Model) : 4.2415 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8899 Biowin6 (MITI Non-Linear Model): 0.6571 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5432 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): 2.64E-008 Pa (1.98E-010 mm Hg) Log Koa (Koawin est ): 18.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 114 Octanol/air (Koa) model: 2.71E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.7410 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 38.6720 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.401 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.319 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 298.1 Log Koc: 2.474 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.376E+000 L/mol-sec Kb Half-Life at pH 8: 5.829 days Kb Half-Life at pH 7: 58.286 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.764 (BCF = 5.803) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 1.76E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.982E+014 hours (2.909E+013 days) Half-Life from Model Lake : 7.616E+015 hours (3.173E+014 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 1.34e-007 6.66 1000 Water 24.9 900 1000 Soil 75 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.37e+003 hr
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