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4-(Pyrazolo[1,5-b]pyridazin-3-yl)-N-(2,2,2-trifluoroethyl)-2-pyrimidinamine
C1=CC2=C(C=NN2N=C1)C3=NC(=NC=C3)NCC(F)(F)F
InChI=1S/C12H9F3N6/c13-12(14,15)7-17-11-16-5-3-9(20-11)8-6-19-21-10(8)2-1-4-18-21/h1-6H,7H2,(H,16,17,20)
JOSDAWJORYYQIX-UHFFFAOYSA-N
CSID:8461711, http://www.chemspider.com/Chemical-Structure.8461711.html (accessed 01:39, Jun 5, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.75 (Adapted Stein & Brown method) Melting Pt (deg C): 164.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-007 (Modified Grain method) Subcooled liquid VP: 9.43E-006 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): 356.4 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55.344 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.726E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -9.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1467 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9010 (months ) Biowin4 (Primary Survey Model) : 3.0404 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1701 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0117 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): 0.00126 Pa (9.43E-006 mm Hg) Log Koa (Koawin est ): 11.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00239 Octanol/air (Koa) model: 0.0385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0793 Mackay model : 0.16 Octanol/air (Koa) model: 0.755 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.8989 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.785 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 144.3 Log Koc: 2.159 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 = 0.716 (BCF = 5.202) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 1.08E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.299E+007 hours (3.875E+006 days) Half-Life from Model Lake : 1.014E+009 hours (4.227E+007 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 9.35e-005 3.57 1000 Water 26.8 1.44e+003 1000 Soil 73.1 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.75e+003 hr
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