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2-(1H-Benzimidazol-2-yl)-4-chloro-5-{methyl[2-(1-piperidinyl)benzyl]amino}-3(2H)-pyridazinone
CN(Cc1ccccc1N2CCCCC2)c3cnn(c(=O)c3Cl)c4[nH]c5ccccc5n4
InChI=1S/C24H25ClN6O/c1-29(16-17-9-3-6-12-20(17)30-13-7-2-8-14-30)21-15-26-31(23(32)22(21)25)24-27-18-10-4-5-11-19(18)28-24/h3-6,9-12,15H,2,7-8,13-14,16H2,1H3,(H,27,28)
SDTZKMPGRNLKCD-UHFFFAOYSA-N
CSID:10940947, http://www.chemspider.com/Chemical-Structure.10940947.html (accessed 21:22, Jul 1, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.37 (Adapted Stein & Brown method) Melting Pt (deg C): 304.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-016 (Modified Grain method) Subcooled liquid VP: 2.09E-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): 0.2249 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.858 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 : 2.84E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.124E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -15.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0119 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5242 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5234 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6706 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7392 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): 2.79E-011 Pa (2.09E-013 mm Hg) Log Koa (Koawin est ): 20.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+005 Octanol/air (Koa) model: 6.38E+007 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 = 486.8992 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.817 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 : 2.783E+005 Log Koc: 5.444 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 = 2.751 (BCF = 563.9) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 2.84E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.368E+014 hours (1.82E+013 days) Half-Life from Model Lake : 4.765E+015 hours (1.986E+014 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 4.44e-005 0.526 1000 Water 3.61 4.32e+003 1000 Soil 91.1 8.64e+003 1000 Sediment 5.24 3.89e+004 0 Persistence Time: 8.5e+003 hr
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