Try beta.chemspider
5-Methyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-pyrazolo[4,3-c]pyridine-7-carboxamide
Cn1cc-2c(=O)n(nc2c(c1)C(=O)Nc3ccc(cc3)OC(F)(F)F)c4ccccc4
InChI=1S/C21H15F3N4O3/c1-27-11-16(19(29)25-13-7-9-15(10-8-13)31-21(22,23)24)18-17(12-27)20(30)28(26-18)14-5-3-2-4-6-14/h2-12H,1H3,(H,25,29)
DGTBSAAAZQVCJR-UHFFFAOYSA-N
CSID:18419572, http://www.chemspider.com/Chemical-Structure.18419572.html (accessed 16:42, May 23, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.69 (Adapted Stein & Brown method) Melting Pt (deg C): 256.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-013 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 1.775 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0531 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.495E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -11.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2881 Biowin2 (Non-Linear Model) : 0.0144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3944 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9547 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1802 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5695 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): 1.35E-008 Pa (1.01E-010 mm Hg) Log Koa (Koawin est ): 14.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 223 Octanol/air (Koa) model: 174 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 = 102.6698 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.250 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs 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 : 8.726E+004 Log Koc: 4.941 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 = 2.059 (BCF = 114.6) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 1.31E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.25E+009 hours (3.854E+008 days) Half-Life from Model Lake : 1.009E+011 hours (4.205E+009 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 0.00308 2.42 1000 Water 4.95 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.673 3.89e+004 0 Persistence Time: 7.02e+003 hr
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