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5-(1,3-Benzodioxol-5-yl)-N-(2-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
c1ccc(c(c1)NC(=O)c2cc3n(n2)C(CC(N3)c4ccc5c(c4)OCO5)C(F)(F)F)Cl
InChI=1S/C21H16ClF3N4O3/c22-12-3-1-2-4-13(12)27-20(30)15-9-19-26-14(8-18(21(23,24)25)29(19)28-15)11-5-6-16-17(7-11)32-10-31-16/h1-7,9,14,18,26H,8,10H2,(H,27,30)
ZTPCLJUEAMTVFA-UHFFFAOYSA-N
CSID:12552368, http://www.chemspider.com/Chemical-Structure.12552368.html (accessed 20:37, Apr 26, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.09 (Adapted Stein & Brown method) Melting Pt (deg C): 255.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-013 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 0.2681 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024011 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.90E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.258E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -15.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0636 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1470 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9886 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1451 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9868 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): 1.59E-008 Pa (1.19E-010 mm Hg) Log Koa (Koawin est ): 19.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 189 Octanol/air (Koa) model: 1.94E+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 = 225.9619 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.568 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 : 2.523E+004 Log Koc: 4.402 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 = 2.592 (BCF = 390.7) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 5.9E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.139E+014 hours (8.915E+012 days) Half-Life from Model Lake : 2.334E+015 hours (9.725E+013 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 1.25e-007 1.14 1000 Water 3.79 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.35 3.89e+004 0 Persistence Time: 8.35e+003 hr
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