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Diethyl 5-{[1-(2-furoylamino)-2-oxo-2-phenylethyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CCOC(=O)c1c(c(sc1NC(C(=O)c2ccccc2)NC(=O)c3ccco3)C(=O)OCC)C
InChI=1S/C24H24N2O7S/c1-4-31-23(29)17-14(3)19(24(30)32-5-2)34-22(17)26-20(18(27)15-10-7-6-8-11-15)25-21(28)16-12-9-13-33-16/h6-13,20,26H,4-5H2,1-3H3,(H,25,28)
GKRYBLKTIDPLIT-UHFFFAOYSA-N
CSID:2127640, http://www.chemspider.com/Chemical-Structure.2127640.html (accessed 01:31, Jul 9, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.58 (Adapted Stein & Brown method) Melting Pt (deg C): 271.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-014 (Modified Grain method) Subcooled liquid VP: 1.58E-011 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): 0.128 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 356.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.534E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -15.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0312 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1444 (months ) Biowin4 (Primary Survey Model) : 3.6178 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2010 Biowin6 (MITI Non-Linear Model): 0.0178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2478 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): 2.11E-009 Pa (1.58E-011 mm Hg) Log Koa (Koawin est ): 19.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+003 Octanol/air (Koa) model: 1.86E+007 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 = 121.8083 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.054 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1717 Log Koc: 3.235 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.551E-002 L/mol-sec Kb Half-Life at pH 8: 106.231 days Kb Half-Life at pH 7: 2.908 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.928 (BCF = 84.81) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 1.02E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.263E+014 hours (5.265E+012 days) Half-Life from Model Lake : 1.378E+015 hours (5.743E+013 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 4.82e-006 2.11 1000 Water 7.68 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 7.58 1.3e+004 0 Persistence Time: 3.09e+003 hr
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