N-[4-(2-Methyl-2-propanyl)phenyl]-6-[2-(trifluoromethyl)phenyl]-4-pyrimidinamine
FC(F)(F)c1ccccc1c2ncnc(c2)Nc3ccc(cc3)C(C)(C)C CopyCopied
InChI=1S/C21H20F3N3/c1-20(2,3)14-8-10-15(11-9-14)27-19-12-18(25-13-26-19)16-6-4-5-7-17(16)21(22,23)24/h4-13H,1-3H3,(H,25,26,27) CopyCopied
JAPDONFLIPRNEI-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.68 (Adapted Stein & Brown method) Melting Pt (deg C): 184.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-008 (Modified Grain method) Subcooled liquid VP: 8.85E-007 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): 0.04413 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.060015 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.81E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.126E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.88 (KowWin est) Log Kaw used: -7.397 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.277 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3674 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5184 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7757 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3473 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9690 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): 0.000118 Pa (8.85E-007 mm Hg) Log Koa (Koawin est ): 13.277 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0254 Octanol/air (Koa) model: 4.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.479 Mackay model : 0.67 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.5018 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.017E+005 Log Koc: 5.604 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 = 3.824 (BCF = 6664) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 9.81E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.15E+006 hours (4.792E+004 days) Half-Life from Model Lake : 1.255E+007 hours (5.228E+005 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.80 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 0.00177 1.28 1000 Water 1.47 4.32e+003 1000 Soil 59.4 8.64e+003 1000 Sediment 39.1 3.89e+004 0 Persistence Time: 1.12e+004 hr
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