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N-[4-(4-Chlorophenyl)-2-(3,4-dimethylphenyl)-6-methyl-5-oxo-2,5-dihydro-3-pyridazinyl]-2-methylbenzamide
Cc1ccccc1C(=O)Nc2c(c(=O)c(nn2c3ccc(c(c3)C)C)C)c4ccc(cc4)Cl
InChI=1S/C27H24ClN3O2/c1-16-9-14-22(15-18(16)3)31-26(29-27(33)23-8-6-5-7-17(23)2)24(25(32)19(4)30-31)20-10-12-21(28)13-11-20/h5-15H,1-4H3,(H,29,33)
XJMSSWKRQKUYNM-UHFFFAOYSA-N
CSID:1430004, http://www.chemspider.com/Chemical-Structure.1430004.html (accessed 13:09, Apr 23, 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) = 6.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.07 (Adapted Stein & Brown method) Melting Pt (deg C): 281.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.82E-015 (Modified Grain method) Subcooled liquid VP: 4.03E-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): 0.003252 log Kow used: 6.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040593 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.078E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.57 (KowWin est) Log Kaw used: -10.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7281 Biowin2 (Non-Linear Model) : 0.1765 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6793 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9993 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1846 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7706 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): 5.37E-010 Pa (4.03E-012 mm Hg) Log Koa (Koawin est ): 16.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.58E+003 Octanol/air (Koa) model: 1.69E+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 = 87.7438 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.463 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 : 3.376E+005 Log Koc: 5.528 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 = 4.359 (BCF = 2.285e+004) log Kow used: 6.57 (estimated) Volatilization from Water: Henry LC: 1.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.492E+008 hours (3.955E+007 days) Half-Life from Model Lake : 1.035E+010 hours (4.315E+008 days) Removal In Wastewater Treatment: Total removal: 93.52 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.75 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 0.00957 2.39 1000 Water 0.976 4.32e+003 1000 Soil 43.5 8.64e+003 1000 Sediment 55.5 3.89e+004 0 Persistence Time: 1.04e+004 hr
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