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4-(3,4-Dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]-1-piperazinecarboxamide
Cc1c2c(n(nc2c(nn1)N3CCN(CC3)C(=O)Nc4cccc(c4)C(F)(F)F)c5ccccc5)C
InChI=1S/C25H24F3N7O/c1-16-21-17(2)35(20-9-4-3-5-10-20)32-22(21)23(31-30-16)33-11-13-34(14-12-33)24(36)29-19-8-6-7-18(15-19)25(26,27)28/h3-10,15H,11-14H2,1-2H3,(H,29,36)
JNUUERSREZUXNX-UHFFFAOYSA-N
CSID:13154905, http://www.chemspider.com/Chemical-Structure.13154905.html (accessed 08:10, May 22, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.90 (Adapted Stein & Brown method) Melting Pt (deg C): 296.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.83E-016 (Modified Grain method) Subcooled liquid VP: 6.11E-013 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): 0.04381 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16034 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.06E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.676E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -19.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0234 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2087 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4383 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5589 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1031 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): 8.15E-011 Pa (6.11E-013 mm Hg) Log Koa (Koawin est ): 24.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.68E+004 Octanol/air (Koa) model: 6.18E+011 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 = 240.9031 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 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 : 4.499E+005 Log Koc: 5.653 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 = 3.125 (BCF = 1333) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 9.06E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.439E+018 hours (5.994E+016 days) Half-Life from Model Lake : 1.569E+019 hours (6.539E+017 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 4.22e-009 1.07 1000 Water 2.95 4.32e+003 1000 Soil 83.6 8.64e+003 1000 Sediment 13.4 3.89e+004 0 Persistence Time: 9.4e+003 hr
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