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2-Chloro-N-(2-{[6-(3,5-dimethyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino}ethyl)benzamide
Cc1cc(n(n1)c2ccc(nn2)NCCNC(=O)c3ccccc3Cl)C
InChI=1S/C18H19ClN6O/c1-12-11-13(2)25(24-12)17-8-7-16(22-23-17)20-9-10-21-18(26)14-5-3-4-6-15(14)19/h3-8,11H,9-10H2,1-2H3,(H,20,22)(H,21,26)
MYCJGTGDOXIQTD-UHFFFAOYSA-N
CSID:17587826, http://www.chemspider.com/Chemical-Structure.17587826.html (accessed 09:02, Jun 5, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.82 (Adapted Stein & Brown method) Melting Pt (deg C): 260.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-013 (Modified Grain method) Subcooled liquid VP: 6.61E-011 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): 16.76 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4147.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.153E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -19.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4743 Biowin2 (Non-Linear Model) : 0.0883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8342 (months ) Biowin4 (Primary Survey Model) : 3.1073 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1767 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7715 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): 8.81E-009 Pa (6.61E-011 mm Hg) Log Koa (Koawin est ): 22.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 340 Octanol/air (Koa) model: 9.91E+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 = 221.1662 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.580 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1370 Log Koc: 3.137 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 = 1.501 (BCF = 31.69) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 4.39E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.568E+018 hours (1.07E+017 days) Half-Life from Model Lake : 2.802E+019 hours (1.167E+018 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 5.5e-011 1.16 1000 Water 11.5 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.208 1.3e+004 0 Persistence Time: 2.61e+003 hr
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