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- Double-bond stereo
2-{(4E)-4-[4-(2-Amino-2-oxoethoxy)-3-methoxybenzylidene]-2,5-dioxo-1-imidazolidinyl}-N-(4-methylphenyl)acetamide
Cc1ccc(cc1)NC(=O)CN2C(=O)/C(=C\c3ccc(c(c3)OC)OCC(=O)N)/NC2=O
InChI=1S/C22H22N4O6/c1-13-3-6-15(7-4-13)24-20(28)11-26-21(29)16(25-22(26)30)9-14-5-8-17(18(10-14)31-2)32-12-19(23)27/h3-10H,11-12H2,1-2H3,(H2,23,27)(H,24,28)(H,25,30)/b16-9+
LAIPIDSYQVUQMY-CXUHLZMHSA-N
CSID:12790226, http://www.chemspider.com/Chemical-Structure.12790226.html (accessed 23:23, Apr 25, 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) = 0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 791.61 (Adapted Stein & Brown method) Melting Pt (deg C): 348.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-019 (Modified Grain method) Subcooled liquid VP: 5.54E-016 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): 358.1 log Kow used: 0.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.831 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.788E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.81 (KowWin est) Log Kaw used: -22.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2776 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9308 (months ) Biowin4 (Primary Survey Model) : 3.7117 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2559 Biowin6 (MITI Non-Linear Model): 0.0251 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0845 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): 7.39E-014 Pa (5.54E-016 mm Hg) Log Koa (Koawin est ): 23.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.06E+007 Octanol/air (Koa) model: 3.29E+010 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 = 63.0686 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.035 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 : 7617 Log Koc: 3.882 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 = 0.500 (BCF = 3.162) log Kow used: 0.81 (estimated) Volatilization from Water: Henry LC: 1.18E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.039E+021 hours (4.329E+019 days) Half-Life from Model Lake : 1.133E+022 hours (4.722E+020 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 6.56e-008 3.11 1000 Water 45.2 1.44e+003 1000 Soil 54.7 2.88e+003 1000 Sediment 0.0936 1.3e+004 0 Persistence Time: 1.25e+003 hr
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