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2-Benzyl-5-(4-chlorophenyl)-6-[4-(methylsulfanyl)phenyl]-3(2H)-pyridazinone
Clc4ccc(C=1\C(=N/N(C(=O)C=1)Cc2ccccc2)c3ccc(SC)cc3)cc4
InChI=1S/C24H19ClN2OS/c1-29-21-13-9-19(10-14-21)24-22(18-7-11-20(25)12-8-18)15-23(28)27(26-24)16-17-5-3-2-4-6-17/h2-15H,16H2,1H3
HEUAVAATAFEENP-UHFFFAOYSA-N
CSID:8020674, http://www.chemspider.com/Chemical-Structure.8020674.html (accessed 22:06, Apr 25, 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) = 6.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.53 (Adapted Stein & Brown method) Melting Pt (deg C): 248.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-012 (Modified Grain method) Subcooled liquid VP: 3.01E-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): 0.004985 log Kow used: 6.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00094669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.250E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.64 (KowWin est) Log Kaw used: -11.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4938 Biowin2 (Non-Linear Model) : 0.0408 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0888 (months ) Biowin4 (Primary Survey Model) : 3.0829 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4703 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7490 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): 4.01E-008 Pa (3.01E-010 mm Hg) Log Koa (Koawin est ): 17.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 74.8 Octanol/air (Koa) model: 2.3E+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 = 71.5205 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.795 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 : 1.599E+007 Log Koc: 7.204 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 = 4.413 (BCF = 2.587e+004) log Kow used: 6.64 (estimated) Volatilization from Water: Henry LC: 1.14E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.051E+010 hours (4.38E+008 days) Half-Life from Model Lake : 1.147E+011 hours (4.778E+009 days) Removal In Wastewater Treatment: Total removal: 93.60 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.82 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 0.00123 2.82 1000 Water 1.49 1.44e+003 1000 Soil 43.7 2.88e+003 1000 Sediment 54.8 1.3e+004 0 Persistence Time: 5.86e+003 hr
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