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1-[5-Chloro-1-(4-chlorobenzyl)-6-oxo-1,6-dihydro-4-pyridazinyl]-4-piperidinecarboxamide
O=C(N)C3CCN(C=1\C=N/N(C(=O)C=1Cl)Cc2ccc(Cl)cc2)CC3
InChI=1S/C17H18Cl2N4O2/c18-13-3-1-11(2-4-13)10-23-17(25)15(19)14(9-21-23)22-7-5-12(6-8-22)16(20)24/h1-4,9,12H,5-8,10H2,(H2,20,24)
GBWYBSVHVMQYIC-UHFFFAOYSA-N
CSID:6339559, http://www.chemspider.com/Chemical-Structure.6339559.html (accessed 17:40, 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.97 (Adapted Stein & Brown method) Melting Pt (deg C): 244.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-012 (Modified Grain method) Subcooled liquid VP: 4.72E-010 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): 619.8 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12445 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 : 2.00E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.578E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -14.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2771 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6678 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9491 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2921 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0138 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): 6.29E-008 Pa (4.72E-010 mm Hg) Log Koa (Koawin est ): 15.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 47.7 Octanol/air (Koa) model: 267 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.8216 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.004 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.236E+004 Log Koc: 4.859 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 = 0.500 (BCF = 3.162) log Kow used: 0.95 (estimated) Volatilization from Water: Henry LC: 2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.716E+012 hours (2.382E+011 days) Half-Life from Model Lake : 6.236E+013 hours (2.598E+012 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 5.03e-006 1.98 1000 Water 47.8 4.32e+003 1000 Soil 52.1 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.68e+003 hr
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