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N-(3-Acetamidophenyl)-2-methyl-3-oxo-5,6-diphenyl-2,3-dihydro-4-pyridazinecarboxamide
CC(=O)Nc1cccc(c1)NC(=O)c2c(c(nn(c2=O)C)c3ccccc3)c4ccccc4
InChI=1S/C26H22N4O3/c1-17(31)27-20-14-9-15-21(16-20)28-25(32)23-22(18-10-5-3-6-11-18)24(29-30(2)26(23)33)19-12-7-4-8-13-19/h3-16H,1-2H3,(H,27,31)(H,28,32)
RENRILJMSOKGQH-UHFFFAOYSA-N
CSID:13143792, http://www.chemspider.com/Chemical-Structure.13143792.html (accessed 14:02, Jun 16, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 739.26 (Adapted Stein & Brown method) Melting Pt (deg C): 324.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.11E-018 (Modified Grain method) Subcooled liquid VP: 1.47E-014 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): 0.5633 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39469 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.24E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.258E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -18.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2153 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1658 (months ) Biowin4 (Primary Survey Model) : 3.6357 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2232 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3585 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): 1.96E-012 Pa (1.47E-014 mm Hg) Log Koa (Koawin est ): 22.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E+006 Octanol/air (Koa) model: 1.18E+010 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 = 229.1346 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 3.741E+006 Log Koc: 6.573 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 = 2.451 (BCF = 282.6) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 6.24E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.965E+017 hours (8.186E+015 days) Half-Life from Model Lake : 2.143E+018 hours (8.931E+016 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 4.66e-006 1.03 1000 Water 8.37 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 3.13 1.3e+004 0 Persistence Time: 2.95e+003 hr
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