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- Double-bond stereo
(5E)-3-(2-Fluorobenzyl)-5-(4-isobutoxybenzylidene)-2,4-imidazolidinedione
CC(C)COc1ccc(cc1)/C=C/2\C(=O)N(C(=O)N2)Cc3ccccc3F
InChI=1S/C21H21FN2O3/c1-14(2)13-27-17-9-7-15(8-10-17)11-19-20(25)24(21(26)23-19)12-16-5-3-4-6-18(16)22/h3-11,14H,12-13H2,1-2H3,(H,23,26)/b19-11+
LSRVIWRPNXYDPE-YBFXNURJSA-N
CSID:868793, http://www.chemspider.com/Chemical-Structure.868793.html (accessed 13:23, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.21 (Adapted Stein & Brown method) Melting Pt (deg C): 241.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-012 (Modified Grain method) Subcooled liquid VP: 7.06E-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): 0.1583 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0072886 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.768E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -10.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1059 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9200 (months ) Biowin4 (Primary Survey Model) : 3.4068 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1555 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1292 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): 9.41E-008 Pa (7.06E-010 mm Hg) Log Koa (Koawin est ): 15.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.9 Octanol/air (Koa) model: 481 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.4036 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.090 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.526E+004 Log Koc: 4.877 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 = 3.340 (BCF = 2189) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 2.22E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.062E+008 hours (2.109E+007 days) Half-Life from Model Lake : 5.522E+009 hours (2.301E+008 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.012 3.17 1000 Water 5.54 1.44e+003 1000 Soil 65.6 2.88e+003 1000 Sediment 28.8 1.3e+004 0 Persistence Time: 3.46e+003 hr
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