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N-[3-(Cyclopropylcarbamoyl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide
Cc1cc(=O)c(nn1c2cccc(c2)C(F)(F)F)C(=O)Nc3cccc(c3)C(=O)NC4CC4
InChI=1S/C23H19F3N4O3/c1-13-10-19(31)20(29-30(13)18-7-3-5-15(12-18)23(24,25)26)22(33)28-17-6-2-4-14(11-17)21(32)27-16-8-9-16/h2-7,10-12,16H,8-9H2,1H3,(H,27,32)(H,28,33)
HNQCSSGOUZCSGR-UHFFFAOYSA-N
CSID:11019486, http://www.chemspider.com/Chemical-Structure.11019486.html (accessed 03:04, Apr 27, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.45 (Adapted Stein & Brown method) Melting Pt (deg C): 287.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-015 (Modified Grain method) Subcooled liquid VP: 2.01E-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): 0.256 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16093 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.50E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.841E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -13.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4370 Biowin2 (Non-Linear Model) : 0.0146 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5467 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3035 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0984 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8087 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): 2.68E-010 Pa (2.01E-012 mm Hg) Log Koa (Koawin est ): 17.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+004 Octanol/air (Koa) model: 2.12E+005 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 = 54.4718 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.356 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 8771 Log Koc: 3.943 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 = 2.658 (BCF = 455) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 6.5E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.924E+012 hours (8.018E+010 days) Half-Life from Model Lake : 2.099E+013 hours (8.747E+011 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 0.000942 3.94 1000 Water 3.77 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 4.07 3.89e+004 0 Persistence Time: 8.27e+003 hr
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