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2-(1H-Benzimidazol-2-yl)-4-chloro-5-{[2-(4-morpholinyl)-1-phenylethyl]amino}-3(2H)-pyridazinone
c1ccc(cc1)C(CN2CCOCC2)Nc3cnn(c(=O)c3Cl)c4[nH]c5ccccc5n4
InChI=1S/C23H23ClN6O2/c24-21-19(14-25-30(22(21)31)23-27-17-8-4-5-9-18(17)28-23)26-20(16-6-2-1-3-7-16)15-29-10-12-32-13-11-29/h1-9,14,20,26H,10-13,15H2,(H,27,28)
LOTQAJDQZIQRSX-UHFFFAOYSA-N
CSID:11043422, http://www.chemspider.com/Chemical-Structure.11043422.html (accessed 18:21, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.93 (Adapted Stein & Brown method) Melting Pt (deg C): 307.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.57E-017 (Modified Grain method) Subcooled liquid VP: 1.39E-013 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): 30.59 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8857.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Vinyl/Allyl Halides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.856E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -19.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1508 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8125 (months ) Biowin4 (Primary Survey Model) : 2.8470 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4734 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3556 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): 1.85E-011 Pa (1.39E-013 mm Hg) Log Koa (Koawin est ): 21.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E+005 Octanol/air (Koa) model: 1.57E+009 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 = 448.1116 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.186 Min 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.008E+005 Log Koc: 5.303 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 = 0.816 (BCF = 6.552) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 3.56E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.492E+018 hours (1.455E+017 days) Half-Life from Model Lake : 3.81E+019 hours (1.587E+018 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 3.94e-008 0.571 1000 Water 23.8 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.87e+003 hr
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