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2-[3-Allyl-1-(4-fluorophenyl)-2,5-dioxo-4-imidazolidinyl]-N-(4-fluorophenyl)acetamide
C=CCN1C(C(=O)N(C1=O)c2ccc(cc2)F)CC(=O)Nc3ccc(cc3)F
InChI=1S/C20H17F2N3O3/c1-2-11-24-17(12-18(26)23-15-7-3-13(21)4-8-15)19(27)25(20(24)28)16-9-5-14(22)6-10-16/h2-10,17H,1,11-12H2,(H,23,26)
VGWFNPAXQQIJSL-UHFFFAOYSA-N
CSID:4058901, http://www.chemspider.com/Chemical-Structure.4058901.html (accessed 17:28, May 21, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.68 (Adapted Stein & Brown method) Melting Pt (deg C): 259.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-013 (Modified Grain method) Subcooled liquid VP: 7.08E-011 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): 72.59 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0053818 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.348E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -12.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8458 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4795 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0774 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6244 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): 9.44E-009 Pa (7.08E-011 mm Hg) Log Koa (Koawin est ): 14.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 318 Octanol/air (Koa) model: 174 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 = 57.1333 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.247 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 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 : 1.51E+004 Log Koc: 4.179 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 = 0.847 (BCF = 7.027) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 3.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.256E+011 hours (1.357E+010 days) Half-Life from Model Lake : 3.552E+012 hours (1.48E+011 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 0.000352 3.76 1000 Water 23.1 4.32e+003 1000 Soil 76.8 8.64e+003 1000 Sediment 0.0949 3.89e+004 0 Persistence Time: 3.03e+003 hr
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