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Ethyl 4-({[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-thioxo-4-imidazolidinyl]acetyl}amino)benzoate
CCN1C(=O)C(N(C1=S)Cc2ccc3c(c2)OCO3)CC(=O)Nc4ccc(cc4)C(=O)OCC
InChI=1S/C24H25N3O6S/c1-3-26-22(29)18(12-21(28)25-17-8-6-16(7-9-17)23(30)31-4-2)27(24(26)34)13-15-5-10-19-20(11-15)33-14-32-19/h5-11,18H,3-4,12-14H2,1-2H3,(H,25,28)
VWHPFMCHQFZHDO-UHFFFAOYSA-N
CSID:3859629, http://www.chemspider.com/Chemical-Structure.3859629.html (accessed 07:22, May 17, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 725.11 (Adapted Stein & Brown method) Melting Pt (deg C): 317.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-017 (Modified Grain method) Subcooled liquid VP: 3.53E-014 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): 10.42 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.537 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.093E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -13.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6273 Biowin2 (Non-Linear Model) : 0.8080 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0908 (months ) Biowin4 (Primary Survey Model) : 3.9759 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2823 Biowin6 (MITI Non-Linear Model): 0.0161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9482 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): 4.71E-012 Pa (3.53E-014 mm Hg) Log Koa (Koawin est ): 15.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.37E+005 Octanol/air (Koa) model: 1.04E+003 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 = 409.6405 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.800 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs 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 : 26.28 Log Koc: 1.420 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 = 1.051 (BCF = 11.25) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 1.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.192E+012 hours (4.967E+010 days) Half-Life from Model Lake : 1.3E+013 hours (5.419E+011 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 0.0184 0.514 1000 Water 23.8 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 0.137 1.3e+004 0 Persistence Time: 1.27e+003 hr
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