2-(1H-Benzimidazol-2-yl)-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-4-chloro-3(2H)-pyridazinone
c1ccc2c(c1)[nH]c(n2)n3c(=O)c(c(cn3)N4CCN(CC4)Cc5ccc6c(c5)OCO6)Cl
InChI=1S/C23H21ClN6O3/c24-21-18(12-25-30(22(21)31)23-26-16-3-1-2-4-17(16)27-23)29-9-7-28(8-10-29)13-15-5-6-19-20(11-15)33-14-32-19/h1-6,11-12H,7-10,13-14H2,(H,26,27)
WUSKNQFPTJWRBS-UHFFFAOYSA-N
CSID:12028015, http://www.chemspider.com/Chemical-Structure.12028015.html (accessed 11:21, Mar 28, 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 721.86 (Adapted Stein & Brown method) Melting Pt (deg C): 316.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-017 (Modified Grain method) Subcooled liquid VP: 4.32E-014 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): 22.11 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 90.048 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 : 5.84E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.336E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -20.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.652 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2681 Biowin2 (Non-Linear Model) : 0.0045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3727 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6546 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3362 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2082 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): 5.76E-012 Pa (4.32E-014 mm Hg) Log Koa (Koawin est ): 22.652 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.21E+005 Octanol/air (Koa) model: 1.1E+010 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 = 438.6222 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.558 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 : 2.538E+005 Log Koc: 5.405 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 = 0.864 (BCF = 7.305) log Kow used: 2.03 (estimated) Volatilization from Water: Henry LC: 5.84E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.162E+019 hours (9.007E+017 days) Half-Life from Model Lake : 2.358E+020 hours (9.826E+018 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 1.33e-008 0.583 1000 Water 22.5 4.32e+003 1000 Soil 77.4 8.64e+003 1000 Sediment 0.0949 3.89e+004 0 Persistence Time: 3.09e+003 hr
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