Try beta.chemspider
2-[(4-Butyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
O=C2N(C(\SCC(=O)Nc1ccc(F)cc1Cl)=N/N2)CCCC
InChI=1S/C14H16ClFN4O2S/c1-2-3-6-20-13(22)18-19-14(20)23-8-12(21)17-11-5-4-9(16)7-10(11)15/h4-5,7H,2-3,6,8H2,1H3,(H,17,21)(H,18,22)
KWBOXFNKNBUKTL-UHFFFAOYSA-N
CSID:6737164, http://www.chemspider.com/Chemical-Structure.6737164.html (accessed 19:00, May 16, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.98 (Adapted Stein & Brown method) Melting Pt (deg C): 253.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.26E-013 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 122.3 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.031E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -15.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.867 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0971 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0368 (months ) Biowin4 (Primary Survey Model) : 3.6527 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0176 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7137 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): 2.15E-008 Pa (1.61E-010 mm Hg) Log Koa (Koawin est ): 17.867 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 140 Octanol/air (Koa) model: 1.81E+005 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 = 17.8269 E-12 cm3/molecule-sec Half-Life = 0.600 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.200 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 : 5216 Log Koc: 3.717 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 = 0.789 (BCF = 6.151) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 2.83E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.919E+014 hours (1.633E+013 days) Half-Life from Model Lake : 4.275E+015 hours (1.781E+014 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 2e-007 14.4 1000 Water 24.7 1.44e+003 1000 Soil 75.2 2.88e+003 1000 Sediment 0.09 1.3e+004 0 Persistence Time: 1.83e+003 hr
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