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4-Chloro-5-{[2-(diethylamino)-2-phenylethyl]amino}-2-phenyl-3(2H)-pyridazinone
CCN(CC)C(CNc1cnn(c(=O)c1Cl)c2ccccc2)c3ccccc3
InChI=1S/C22H25ClN4O/c1-3-26(4-2)20(17-11-7-5-8-12-17)16-24-19-15-25-27(22(28)21(19)23)18-13-9-6-10-14-18/h5-15,20,24H,3-4,16H2,1-2H3
KYRMQSAUVZPSGV-UHFFFAOYSA-N
CSID:3979540, http://www.chemspider.com/Chemical-Structure.3979540.html (accessed 14:44, May 21, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.22 (Adapted Stein & Brown method) Melting Pt (deg C): 226.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-011 (Modified Grain method) Subcooled liquid VP: 4.68E-009 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): 3.051 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.249 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.495E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -13.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6519 Biowin2 (Non-Linear Model) : 0.1197 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9625 (months ) Biowin4 (Primary Survey Model) : 2.9395 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2852 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6027 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): 6.24E-007 Pa (4.68E-009 mm Hg) Log Koa (Koawin est ): 16.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.81 Octanol/air (Koa) model: 1.55E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.4161 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.162663 E-17 cm3/molecule-sec Half-Life = 7.045 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.708E+005 Log Koc: 5.673 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 = 2.024 (BCF = 105.6) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 1.34E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.705E+011 hours (3.627E+010 days) Half-Life from Model Lake : 9.496E+012 hours (3.957E+011 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 1.83e-006 1.25 1000 Water 9.13 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.869 1.3e+004 0 Persistence Time: 2.84e+003 hr
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