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5-({4-(Trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-yl}ethynyl)-2-pyridinamine
c1cc(ccc1c2cc(n3cnc(c3n2)C#Cc4ccc(nc4)N)C(F)(F)F)C(F)(F)F
InChI=1S/C21H11F6N5/c22-20(23,24)14-5-3-13(4-6-14)16-9-17(21(25,26)27)32-11-30-15(19(32)31-16)7-1-12-2-8-18(28)29-10-12/h2-6,8-11H,(H2,28,29)
UGHYWGGJJUAHLR-UHFFFAOYSA-N
CSID:20566730, http://www.chemspider.com/Chemical-Structure.20566730.html (accessed 10:08, May 13, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.48 (Adapted Stein & Brown method) Melting Pt (deg C): 241.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-012 (Modified Grain method) Subcooled liquid VP: 7.37E-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): 0.08454 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046477 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.339E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -13.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8946 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8356 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5264 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6317 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3405 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): 9.83E-008 Pa (7.37E-010 mm Hg) Log Koa (Koawin est ): 18.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.5 Octanol/air (Koa) model: 2.16E+006 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 = 41.9143 E-12 cm3/molecule-sec Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.062 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.432000 E-17 cm3/molecule-sec Half-Life = 2.653 Days (at 7E11 mol/cm3) Half-Life = 63.667 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 : 7.994E+005 Log Koc: 5.903 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 = 3.144 (BCF = 1392) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 2.72E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.553E+012 hours (1.897E+011 days) Half-Life from Model Lake : 4.967E+013 hours (2.069E+012 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 7.64e-007 5.59 1000 Water 2.92 4.32e+003 1000 Soil 83.2 8.64e+003 1000 Sediment 13.9 3.89e+004 0 Persistence Time: 9.45e+003 hr
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