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2-(1H-Benzimidazol-2-yl)-4-chloro-5-[4-(2-phenoxyethyl)-1-piperazinyl]-3(2H)-pyridazinone
c1ccc(cc1)OCCN2CCN(CC2)c3cnn(c(=O)c3Cl)c4[nH]c5ccccc5n4
InChI=1S/C23H23ClN6O2/c24-21-20(16-25-30(22(21)31)23-26-18-8-4-5-9-19(18)27-23)29-12-10-28(11-13-29)14-15-32-17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,26,27)
PNEUIYYZOVXDPB-UHFFFAOYSA-N
CSID:11031387, http://www.chemspider.com/Chemical-Structure.11031387.html (accessed 01:15, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.11 (Adapted Stein & Brown method) Melting Pt (deg C): 305.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-016 (Modified Grain method) Subcooled liquid VP: 1.76E-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): 9.705 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 490.7 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 : 3.58E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.825E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -18.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2710 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4838 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6026 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3386 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1796 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): 2.35E-011 Pa (1.76E-013 mm Hg) Log Koa (Koawin est ): 21.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28E+005 Octanol/air (Koa) model: 5.96E+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 = 440.4406 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.485 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 : 6.305E+005 Log Koc: 5.800 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 = 1.266 (BCF = 18.45) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 3.58E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.473E+017 hours (1.447E+016 days) Half-Life from Model Lake : 3.789E+018 hours (1.579E+017 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 1.18e-007 0.581 1000 Water 11.5 4.32e+003 1000 Soil 88.4 8.64e+003 1000 Sediment 0.115 3.89e+004 0 Persistence Time: 4.9e+003 hr
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