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N-[(1,3-Dimethyl-1H-pyrazol-4-yl)methyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Cc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)NCc4cn(nc4C)C)N2)C(F)(F)F
InChI=1S/C21H23F3N6O/c1-12-4-6-14(7-5-12)17-8-18(21(22,23)24)30-19(27-17)16(10-26-30)20(31)25-9-15-11-29(3)28-13(15)2/h4-7,10-11,17-18,27H,8-9H2,1-3H3,(H,25,31)
XUVGWVCFQXCKRE-UHFFFAOYSA-N
CSID:12528165, http://www.chemspider.com/Chemical-Structure.12528165.html (accessed 14:56, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.53 (Adapted Stein & Brown method) Melting Pt (deg C): 245.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-012 (Modified Grain method) Subcooled liquid VP: 4.57E-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): 2.358 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6667 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.537E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -14.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1070 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3917 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9094 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4540 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4601 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): 6.09E-008 Pa (4.57E-010 mm Hg) Log Koa (Koawin est ): 18.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 49.2 Octanol/air (Koa) model: 3.94E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.6556 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.761 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 : 1.766E+004 Log Koc: 4.247 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 = 1.925 (BCF = 84.1) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 3.92E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.106E+013 hours (1.294E+012 days) Half-Life from Model Lake : 3.388E+014 hours (1.412E+013 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 2.29e-007 1.52 1000 Water 5.04 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.427 3.89e+004 0 Persistence Time: 7.44e+003 hr
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