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N-Isobutyl-2-methyl-3-oxo-5,6-diphenyl-2,3-dihydro-4-pyridazinecarboxamide
CC(C)CNC(=O)c1c(c(nn(c1=O)C)c2ccccc2)c3ccccc3
InChI=1S/C22H23N3O2/c1-15(2)14-23-21(26)19-18(16-10-6-4-7-11-16)20(24-25(3)22(19)27)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H,23,26)
LYEDBPASHCFCAC-UHFFFAOYSA-N
CSID:13143738, http://www.chemspider.com/Chemical-Structure.13143738.html (accessed 07:29, May 8, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.09 (Adapted Stein & Brown method) Melting Pt (deg C): 247.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-012 (Modified Grain method) Subcooled liquid VP: 3.28E-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): 0.6355 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.904 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.07E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.355E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -11.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0418 Biowin2 (Non-Linear Model) : 0.9847 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3902 (weeks-months) Biowin4 (Primary Survey Model) : 3.5415 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1544 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6283 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): 4.37E-008 Pa (3.28E-010 mm Hg) Log Koa (Koawin est ): 16.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 68.6 Octanol/air (Koa) model: 4.6E+003 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 = 48.0924 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.669 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 : 4.545E+005 Log Koc: 5.657 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 = 2.834 (BCF = 682.4) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 5.07E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.195E+010 hours (9.148E+008 days) Half-Life from Model Lake : 2.395E+011 hours (9.979E+009 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.00153 3.79 1000 Water 9.81 900 1000 Soil 81.2 1.8e+003 1000 Sediment 9.03 8.1e+003 0 Persistence Time: 2.01e+003 hr
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