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Ethyl 4-({[1-ethyl-3-(4-methoxybenzyl)-5-oxo-2-thioxo-4-imidazolidinyl]acetyl}amino)benzoate
CCN1C(=O)C(N(C1=S)Cc2ccc(cc2)OC)CC(=O)Nc3ccc(cc3)C(=O)OCC
InChI=1S/C24H27N3O5S/c1-4-26-22(29)20(27(24(26)33)15-16-6-12-19(31-3)13-7-16)14-21(28)25-18-10-8-17(9-11-18)23(30)32-5-2/h6-13,20H,4-5,14-15H2,1-3H3,(H,25,28)
SVVYLTNTVZQVAS-UHFFFAOYSA-N
CSID:2166196, http://www.chemspider.com/Chemical-Structure.2166196.html (accessed 23:26, May 11, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 706.77 (Adapted Stein & Brown method) Melting Pt (deg C): 309.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.16E-017 (Modified Grain method) Subcooled liquid VP: 1.1E-013 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): 0.8093 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.064892 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.466E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -13.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4605 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0810 (months ) Biowin4 (Primary Survey Model) : 4.0926 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4060 Biowin6 (MITI Non-Linear Model): 0.0725 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4097 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): 1.47E-011 Pa (1.1E-013 mm Hg) Log Koa (Koawin est ): 17.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+005 Octanol/air (Koa) model: 8.38E+004 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 = 162.8933 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.788 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1730 Log Koc: 3.238 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.132 (BCF = 135.6) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 3.43E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.699E+012 hours (1.541E+011 days) Half-Life from Model Lake : 4.035E+013 hours (1.681E+012 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 0.0179 1.58 1000 Water 11 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 1.48 1.3e+004 0 Persistence Time: 2.2e+003 hr
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