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- Double-bond stereo
N-(4-Methylphenyl)-2-{(4E)-4-[4-(4-morpholinyl)benzylidene]-2,5-dioxo-1-imidazolidinyl}acetamide
CC1=CC=C(C=C1)NC(=O)CN2C(=O)/C(=C\C3=CC=C(C=C3)N4CCOCC4)/NC2=O
InChI=1S/C23H24N4O4/c1-16-2-6-18(7-3-16)24-21(28)15-27-22(29)20(25-23(27)30)14-17-4-8-19(9-5-17)26-10-12-31-13-11-26/h2-9,14H,10-13,15H2,1H3,(H,24,28)(H,25,30)/b20-14+
CQJALDCXZLANAS-XSFVSMFZSA-N
CSID:5654917, http://www.chemspider.com/Chemical-Structure.5654917.html (accessed 16:35, Jun 14, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 716.09 (Adapted Stein & Brown method) Melting Pt (deg C): 313.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-017 (Modified Grain method) Subcooled liquid VP: 6.18E-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): 17.99 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6827 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.089E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -17.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2596 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8775 (months ) Biowin4 (Primary Survey Model) : 3.0803 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2538 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7267 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): 8.24E-012 Pa (6.18E-014 mm Hg) Log Koa (Koawin est ): 20.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.64E+005 Octanol/air (Koa) model: 5.06E+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 = 251.0813 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 3249 Log Koc: 3.512 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 = 1.197 (BCF = 15.73) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 3.42E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.51E+016 hours (1.463E+015 days) Half-Life from Model Lake : 3.83E+017 hours (1.596E+016 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 7.12e-006 0.948 1000 Water 15.2 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 0.121 1.3e+004 0 Persistence Time: 2.33e+003 hr
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