4-Acetyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)-3(2H)-pyridazinone
CC(=O)c1c(c(nn(c1=O)CCO)c2ccc(cc2)Cl)c3ccc(cc3)Cl
InChI=1S/C20H16Cl2N2O3/c1-12(26)17-18(13-2-6-15(21)7-3-13)19(14-4-8-16(22)9-5-14)23-24(10-11-25)20(17)27/h2-9,25H,10-11H2,1H3
KXBOPIOCLMYKHW-UHFFFAOYSA-N
CSID:90995, http://www.chemspider.com/Chemical-Structure.90995.html (accessed 01:23, Apr 20, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.15 (Adapted Stein & Brown method) Melting Pt (deg C): 243.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.27E-015 (Modified Grain method) Subcooled liquid VP: 1.69E-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): 0.6793 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6876 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.35E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.679E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -16.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3563 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0323 (months ) Biowin4 (Primary Survey Model) : 3.0425 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0314 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0186 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): 2.25E-010 Pa (1.69E-012 mm Hg) Log Koa (Koawin est ): 20.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E+004 Octanol/air (Koa) model: 1.45E+008 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 = 65.4081 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.962 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 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 : 4097 Log Koc: 3.612 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 = 1.926 (BCF = 84.4) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 7.35E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.6E+015 hours (6.665E+013 days) Half-Life from Model Lake : 1.745E+016 hours (7.271E+014 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 2.86e-006 0.854 1000 Water 8.14 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 4.46 1.3e+004 0 Persistence Time: 2.99e+003 hr
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