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- Double-bond stereo
2-[(4Z)-4-Benzylidene-2,5-dioxo-1-imidazolidinyl]-N-[2-(trifluoromethyl)phenyl]acetamide
O=C1NC(\C(=O)N1CC(=O)Nc2ccccc2C(F)(F)F)=C/c3ccccc3
InChI=1S/C19H14F3N3O3/c20-19(21,22)13-8-4-5-9-14(13)23-16(26)11-25-17(27)15(24-18(25)28)10-12-6-2-1-3-7-12/h1-10H,11H2,(H,23,26)(H,24,28)/b15-10-
QRUVETANDBHUMT-GDNBJRDFSA-N
CSID:5522364, http://www.chemspider.com/Chemical-Structure.5522364.html (accessed 18:56, May 16, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.67 (Adapted Stein & Brown method) Melting Pt (deg C): 270.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-014 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 24.87 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.092174 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.798E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -12.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3800 Biowin2 (Non-Linear Model) : 0.0241 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7936 (months ) Biowin4 (Primary Survey Model) : 3.2219 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1378 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4200 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): 2.23E-009 Pa (1.67E-011 mm Hg) Log Koa (Koawin est ): 15.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+003 Octanol/air (Koa) model: 805 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 = 25.4500 E-12 cm3/molecule-sec Half-Life = 0.420 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.043 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 : 1.26E+004 Log Koc: 4.100 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 = 1.244 (BCF = 17.55) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 2.47E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.677E+011 hours (1.949E+010 days) Half-Life from Model Lake : 5.102E+012 hours (2.126E+011 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 0.00141 5.7 1000 Water 14.5 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 0.129 1.3e+004 0 Persistence Time: 2.37e+003 hr
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