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7-(Difluoromethyl)-N-(4-methylbenzyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Cc1ccc(cc1)CNC(=O)c2cnn3c2nc(cc3C(F)F)c4ccc(cc4)C
InChI=1S/C23H20F2N4O/c1-14-3-7-16(8-4-14)12-26-23(30)18-13-27-29-20(21(24)25)11-19(28-22(18)29)17-9-5-15(2)6-10-17/h3-11,13,21H,12H2,1-2H3,(H,26,30)
XLVQVMCCPLFREJ-UHFFFAOYSA-N
CSID:3565418, http://www.chemspider.com/Chemical-Structure.3565418.html (accessed 00:32, Apr 30, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.83 (Adapted Stein & Brown method) Melting Pt (deg C): 251.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.62E-013 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 0.1949 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.88914 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.816E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -13.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.821 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8735 Biowin2 (Non-Linear Model) : 0.7470 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0971 (months ) Biowin4 (Primary Survey Model) : 3.3297 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2360 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4039 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): 2.59E-008 Pa (1.94E-010 mm Hg) Log Koa (Koawin est ): 18.821 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 116 Octanol/air (Koa) model: 1.63E+006 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 = 34.8149 E-12 cm3/molecule-sec Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.687 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 : 1.086E+005 Log Koc: 5.036 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 = 3.048 (BCF = 1116) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 2.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.308E+012 hours (1.795E+011 days) Half-Life from Model Lake : 4.699E+013 hours (1.958E+012 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 8.65e-006 7.37 1000 Water 6.63 1.44e+003 1000 Soil 78.2 2.88e+003 1000 Sediment 15.2 1.3e+004 0 Persistence Time: 3.36e+003 hr
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