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3-[2-(2,4-Dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
Cc1c(c(n2c(n1)cc(n2)c3ccc(cc3OC)OC)C)CCC(=O)Nc4ccccc4C(F)(F)F
InChI=1S/C26H25F3N4O3/c1-15-18(11-12-25(34)31-21-8-6-5-7-20(21)26(27,28)29)16(2)33-24(30-15)14-22(32-33)19-10-9-17(35-3)13-23(19)36-4/h5-10,13-14H,11-12H2,1-4H3,(H,31,34)
YWGQGMBHPNXNAF-UHFFFAOYSA-N
CSID:20267273, http://www.chemspider.com/Chemical-Structure.20267273.html (accessed 18:32, 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): 639.28 (Adapted Stein & Brown method) Melting Pt (deg C): 277.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-014 (Modified Grain method) Subcooled liquid VP: 6.87E-012 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): 0.01591 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0071767 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.618E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -15.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6278 Biowin2 (Non-Linear Model) : 0.3057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1896 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0082 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0585 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1377 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): 9.16E-010 Pa (6.87E-012 mm Hg) Log Koa (Koawin est ): 21.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E+003 Octanol/air (Koa) model: 5.4E+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 = 378.3571 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.354 Min 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 : 8.321E+004 Log Koc: 4.920 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 = 3.504 (BCF = 3192) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 3.21E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.072E+014 hours (1.697E+013 days) Half-Life from Model Lake : 4.443E+015 hours (1.851E+014 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 1.02e-006 0.678 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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