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5-(1,3-Benzodioxol-5-yl)-N-(5-chloro-2-hydroxyphenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
c1cc2c(cc1C3CC(N4C(=N3)C=C(N4)C(=O)Nc5cc(ccc5O)Cl)C(F)(F)F)OCO2
InChI=1S/C21H16ClF3N4O4/c22-11-2-3-15(30)13(6-11)27-20(31)14-8-19-26-12(7-18(21(23,24)25)29(19)28-14)10-1-4-16-17(5-10)33-9-32-16/h1-6,8,12,18,28,30H,7,9H2,(H,27,31)
WKLVQDFUJPWMIQ-UHFFFAOYSA-N
CSID:4674190, http://www.chemspider.com/Chemical-Structure.4674190.html (accessed 12:55, Apr 25, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.16 (Adapted Stein & Brown method) Melting Pt (deg C): 267.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-015 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 4.469 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15735 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.84E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.408E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -17.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5530 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4019 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9399 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7255 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3094 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): 2.36E-010 Pa (1.77E-012 mm Hg) Log Koa (Koawin est ): 20.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E+004 Octanol/air (Koa) model: 4.71E+007 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 = 318.1980 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.202 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.815000 E-17 cm3/molecule-sec Half-Life = 0.117 Days (at 7E11 mol/cm3) Half-Life = 2.802 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 1.808E+004 Log Koc: 4.257 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 = 1.398 (BCF = 25.03) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 6.84E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.877E+016 hours (7.821E+014 days) Half-Life from Model Lake : 2.048E+017 hours (8.532E+015 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 1.56e-007 0.626 1000 Water 9.16 4.32e+003 1000 Soil 90.7 8.64e+003 1000 Sediment 0.135 3.89e+004 0 Persistence Time: 5.58e+003 hr
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