Try beta.chemspider
2-({4-[5-(Trifluoromethyl)-2-pyridinyl]-1-piperazinyl}methyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
c1ccn2c(c1)nn(c2=O)CN3CCN(CC3)c4ccc(cn4)C(F)(F)F
InChI=1S/C17H17F3N6O/c18-17(19,20)13-4-5-14(21-11-13)24-9-7-23(8-10-24)12-26-16(27)25-6-2-1-3-15(25)22-26/h1-6,11H,7-10,12H2
ZYUBCZVVTFXMKF-UHFFFAOYSA-N
CSID:11121412, http://www.chemspider.com/Chemical-Structure.11121412.html (accessed 06:33, Jun 1, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.52 (Adapted Stein & Brown method) Melting Pt (deg C): 196.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-009 (Modified Grain method) Subcooled liquid VP: 2.14E-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): 81.2 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21622 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.078E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -12.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5181 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1263 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4327 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3868 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7070 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): 2.85E-005 Pa (2.14E-007 mm Hg) Log Koa (Koawin est ): 14.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.792 Mackay model : 0.894 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.1394 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.759 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.275E+004 Log Koc: 4.798 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 = 0.842 (BCF = 6.945) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 4.8E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.373E+011 hours (9.886E+009 days) Half-Life from Model Lake : 2.588E+012 hours (1.078E+011 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 1.39e-007 1.45 1000 Water 23.4 4.32e+003 1000 Soil 76.6 8.64e+003 1000 Sediment 0.0948 3.89e+004 0 Persistence Time: 3.01e+003 hr
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