2-(3-Butyl-2,4,5-trioxo-1-imidazolidinyl)-N-(5-chloro-2-methoxyphenyl)acetamide
CCCCN1C(=O)C(=O)N(C1=O)CC(=O)Nc2cc(ccc2OC)Cl
InChI=1S/C16H18ClN3O5/c1-3-4-7-19-14(22)15(23)20(16(19)24)9-13(21)18-11-8-10(17)5-6-12(11)25-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,21)
ISMUXAXWXZKPJT-UHFFFAOYSA-N
CSID:1881539, http://www.chemspider.com/Chemical-Structure.1881539.html (accessed 08:12, Apr 19, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.73 (Adapted Stein & Brown method) Melting Pt (deg C): 284.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-015 (Modified Grain method) Subcooled liquid VP: 2.85E-012 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): 144.4 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.409 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.280E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -16.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8405 Biowin2 (Non-Linear Model) : 0.9278 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3658 (weeks-months) Biowin4 (Primary Survey Model) : 3.7034 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1691 Biowin6 (MITI Non-Linear Model): 0.0182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6153 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): 3.8E-010 Pa (2.85E-012 mm Hg) Log Koa (Koawin est ): 18.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89E+003 Octanol/air (Koa) model: 6.52E+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 = 20.6964 E-12 cm3/molecule-sec Half-Life = 0.517 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.202 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 : 13.81 Log Koc: 1.140 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.674 (BCF = 4.726) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 5.68E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.977E+015 hours (8.237E+013 days) Half-Life from Model Lake : 2.157E+016 hours (8.986E+014 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 3.77e-006 12.4 1000 Water 27.1 900 1000 Soil 72.8 1.8e+003 1000 Sediment 0.0842 8.1e+003 0 Persistence Time: 1.32e+003 hr
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