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N-(4-Ethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CCOc1ccc(cc1)NC(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccc(cc4)OC
InChI=1S/C23H19F3N4O3/c1-3-33-17-10-6-15(7-11-17)27-22(31)19-13-21-28-18(14-4-8-16(32-2)9-5-14)12-20(23(24,25)26)30(21)29-19/h4-13H,3H2,1-2H3,(H,27,31)
PDYXKBWKCVIXSN-UHFFFAOYSA-N
CSID:3634523, http://www.chemspider.com/Chemical-Structure.3634523.html (accessed 16:50, May 21, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.48 (Adapted Stein & Brown method) Melting Pt (deg C): 261.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-013 (Modified Grain method) Subcooled liquid VP: 5.64E-011 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): 0.02927 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.071344 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.47E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.996E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -15.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.038 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4838 Biowin2 (Non-Linear Model) : 0.1241 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5071 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2745 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0559 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4632 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): 7.52E-009 Pa (5.64E-011 mm Hg) Log Koa (Koawin est ): 21.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 399 Octanol/air (Koa) model: 2.68E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.9503 E-12 cm3/molecule-sec Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.382 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6605 Log Koc: 3.820 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 = 3.507 (BCF = 3215) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 6.47E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.933E+014 hours (8.055E+012 days) Half-Life from Model Lake : 2.109E+015 hours (8.788E+013 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 2.28e-007 6.76 1000 Water 2.05 4.32e+003 1000 Soil 71.9 8.64e+003 1000 Sediment 26.1 3.89e+004 0 Persistence Time: 1.1e+004 hr
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