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5-[2-Methyl-1-(2-phenylethyl)-6-(trifluoromethyl)-4(1H)-pyridinylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CC1=CC(=C2C(=O)NC(=O)NC2=O)C=C(N1CCc3ccccc3)C(F)(F)F
InChI=1S/C19H16F3N3O3/c1-11-9-13(15-16(26)23-18(28)24-17(15)27)10-14(19(20,21)22)25(11)8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H2,23,24,26,27,28)
NGWGUZPTFODHNV-UHFFFAOYSA-N
CSID:1257543, http://www.chemspider.com/Chemical-Structure.1257543.html (accessed 09:15, Apr 25, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.99 (Adapted Stein & Brown method) Melting Pt (deg C): 293.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.41E-016 (Modified Grain method) Subcooled liquid VP: 8.26E-013 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): 3.248 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.333E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -14.426 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0183 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5137 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6571 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4372 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8202 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): 1.1E-010 Pa (8.26E-013 mm Hg) Log Koa (Koawin est ): 17.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E+004 Octanol/air (Koa) model: 2.32E+005 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 = 65.6309 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.956 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec Half-Life = 0.211 Days (at 7E11 mol/cm3) Half-Life = 5.056 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 : 5.076E+004 Log Koc: 4.706 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 = 2.030 (BCF = 107.2) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 9.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.263E+013 hours (5.263E+011 days) Half-Life from Model Lake : 1.378E+014 hours (5.741E+012 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 0.000377 2.21 1000 Water 4.74 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.593 3.89e+004 0 Persistence Time: 7.55e+003 hr
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