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N-Benzyl-2-[(4-ethyl-5-{[(6-oxo-1-phenyl-1,6-dihydro-3-pyridazinyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CCn1c(nnc1SCC(=O)NCc2ccccc2)COc3ccc(=O)n(n3)c4ccccc4
InChI=1S/C24H24N6O3S/c1-2-29-20(16-33-22-13-14-23(32)30(28-22)19-11-7-4-8-12-19)26-27-24(29)34-17-21(31)25-15-18-9-5-3-6-10-18/h3-14H,2,15-17H2,1H3,(H,25,31)
KIYGEVWTNWGFCG-UHFFFAOYSA-N
CSID:2548358, http://www.chemspider.com/Chemical-Structure.2548358.html (accessed 23:56, Jul 4, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.11 (Adapted Stein & Brown method) Melting Pt (deg C): 313.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-017 (Modified Grain method) Subcooled liquid VP: 6.56E-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): 3.41 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.006E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -16.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.677 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9870 Biowin2 (Non-Linear Model) : 0.9263 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1359 (months ) Biowin4 (Primary Survey Model) : 3.3754 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4966 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4390 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): 8.75E-012 Pa (6.56E-014 mm Hg) Log Koa (Koawin est ): 19.677 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.43E+005 Octanol/air (Koa) model: 1.17E+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 = 50.2336 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.555 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 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 : 4.794E+005 Log Koc: 5.681 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 = 1.529 (BCF = 33.79) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 3.99E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.203E+015 hours (1.335E+014 days) Half-Life from Model Lake : 3.495E+016 hours (1.456E+015 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 6.92e-005 4.95 1000 Water 11.3 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.219 1.3e+004 0 Persistence Time: 2.63e+003 hr
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