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N-Methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Cc1ccc(cc1)C2CC(N3C(=N2)C(=CN3)C(=O)N(C)Cc4c(nn(c4C)C)C)C(F)(F)F
InChI=1S/C23H27F3N6O/c1-13-6-8-16(9-7-13)19-10-20(23(24,25)26)32-21(28-19)17(11-27-32)22(33)30(4)12-18-14(2)29-31(5)15(18)3/h6-9,11,19-20,27H,10,12H2,1-5H3
AHQXPDBIZFAOEJ-UHFFFAOYSA-N
CSID:4692603, http://www.chemspider.com/Chemical-Structure.4692603.html (accessed 09:35, Jun 8, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.87 (Adapted Stein & Brown method) Melting Pt (deg C): 234.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.01E-012 (Modified Grain method) Subcooled liquid VP: 1.65E-009 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): 0.4794 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80.578 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.139E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -15.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3821 Biowin2 (Non-Linear Model) : 0.0083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3898 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9088 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7211 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5163 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): 2.2E-007 Pa (1.65E-009 mm Hg) Log Koa (Koawin est ): 19.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.6 Octanol/air (Koa) model: 1.86E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.6803 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.816 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 2.824E+006 Log Koc: 6.451 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 = 2.389 (BCF = 245) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 3.31E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.796E+014 hours (1.582E+013 days) Half-Life from Model Lake : 4.141E+015 hours (1.725E+014 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 4.66e-009 3.55 1000 Water 4.04 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 1.78 3.89e+004 0 Persistence Time: 8.12e+003 hr
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