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N-[2-(4-Chlorophenyl)-6-methyl-5-oxo-4-phenyl-2,5-dihydro-3-pyridazinyl]-4-nitrobenzamide
Cc1c(=O)c(c(n(n1)c2ccc(cc2)Cl)NC(=O)c3ccc(cc3)[N+](=O)[O-])c4ccccc4
InChI=1S/C24H17ClN4O4/c1-15-22(30)21(16-5-3-2-4-6-16)23(28(27-15)19-13-9-18(25)10-14-19)26-24(31)17-7-11-20(12-8-17)29(32)33/h2-14H,1H3,(H,26,31)
YMGGSTCLWUGBHJ-UHFFFAOYSA-N
CSID:1436789, http://www.chemspider.com/Chemical-Structure.1436789.html (accessed 06:27, Jun 13, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.95 (Adapted Stein & Brown method) Melting Pt (deg C): 291.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-015 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 0.04587 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0619 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.89E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.626E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -12.799 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.549 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3857 Biowin2 (Non-Linear Model) : 0.0176 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7498 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0972 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4888 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8420 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): 1.49E-010 Pa (1.12E-012 mm Hg) Log Koa (Koawin est ): 17.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+004 Octanol/air (Koa) model: 8.69E+004 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 = 47.2841 E-12 cm3/molecule-sec Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.714 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 : 8.795E+004 Log Koc: 4.944 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 = 2.954 (BCF = 899.9) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 3.89E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.231E+011 hours (1.346E+010 days) Half-Life from Model Lake : 3.525E+012 hours (1.469E+011 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.0073 3.84 1000 Water 3.69 4.32e+003 1000 Soil 86.2 8.64e+003 1000 Sediment 10.1 3.89e+004 0 Persistence Time: 7.71e+003 hr
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