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- Double-bond stereo
2-{(4E)-4-[(1-Ethyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]-2,5-dioxo-1-imidazolidinyl}-N-(3-methylphenyl)acetamide
CCn1c(cc(c1C)/C=C/2\C(=O)N(C(=O)N2)CC(=O)Nc3cccc(c3)C)C
InChI=1S/C21H24N4O3/c1-5-24-14(3)10-16(15(24)4)11-18-20(27)25(21(28)23-18)12-19(26)22-17-8-6-7-13(2)9-17/h6-11H,5,12H2,1-4H3,(H,22,26)(H,23,28)/b18-11+
KRLRNWKLQODOPC-WOJGMQOQSA-N
CSID:4792750, http://www.chemspider.com/Chemical-Structure.4792750.html (accessed 07:43, Jun 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.96 (Adapted Stein & Brown method) Melting Pt (deg C): 291.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-015 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 2.846 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28065 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.005E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -15.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9406 Biowin2 (Non-Linear Model) : 0.8838 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0797 (months ) Biowin4 (Primary Survey Model) : 3.2987 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0222 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4254 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): 1.41E-010 Pa (1.06E-012 mm Hg) Log Koa (Koawin est ): 18.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+004 Octanol/air (Koa) model: 1.61E+006 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 = 224.6303 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.571 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 Reaction With Nitrate Radicals May Be Important! 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 : 1.326E+004 Log Koc: 4.123 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 = 2.142 (BCF = 138.8) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 1.82E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.275E+013 hours (2.614E+012 days) Half-Life from Model Lake : 6.845E+014 hours (2.852E+013 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.000156 1.05 1000 Water 8.92 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.24 1.3e+004 0 Persistence Time: 2.85e+003 hr
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