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- Double-bond stereo
(5E)-5-(4-Ethoxy-5-isopropyl-2-methylbenzylidene)-3-(4-fluorobenzyl)-2,4-imidazolidinedione
CCOc1cc(c(cc1C(C)C)/C=C/2\C(=O)N(C(=O)N2)Cc3ccc(cc3)F)C
InChI=1S/C23H25FN2O3/c1-5-29-21-10-15(4)17(11-19(21)14(2)3)12-20-22(27)26(23(28)25-20)13-16-6-8-18(24)9-7-16/h6-12,14H,5,13H2,1-4H3,(H,25,28)/b20-12+
AUDJLDCEZDPYQA-UDWIEESQSA-N
CSID:1115731, http://www.chemspider.com/Chemical-Structure.1115731.html (accessed 05:57, Jun 1, 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) = 6.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.41 (Adapted Stein & Brown method) Melting Pt (deg C): 252.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.9E-013 (Modified Grain method) Subcooled liquid VP: 1.77E-010 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): 0.01237 log Kow used: 6.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0006979 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.488E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.34 (KowWin est) Log Kaw used: -9.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.297 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0099 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7083 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2293 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1726 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3052 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): 2.36E-008 Pa (1.77E-010 mm Hg) Log Koa (Koawin est ): 16.297 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 127 Octanol/air (Koa) model: 4.86E+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 = 99.1506 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.295 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 : 2.155E+005 Log Koc: 5.333 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 = 4.183 (BCF = 1.524e+004) log Kow used: 6.34 (estimated) Volatilization from Water: Henry LC: 2.7E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.318E+008 hours (1.799E+007 days) Half-Life from Model Lake : 4.71E+009 hours (1.963E+008 days) Removal In Wastewater Treatment: Total removal: 93.17 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.39 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 0.00658 2.16 1000 Water 1.07 4.32e+003 1000 Soil 48.2 8.64e+003 1000 Sediment 50.7 3.89e+004 0 Persistence Time: 1.09e+004 hr
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