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2-[(4-Isopropyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
Cc1nnc(n1C(C)C)SCC(=O)Nc2nccs2
InChI=1S/C11H15N5OS2/c1-7(2)16-8(3)14-15-11(16)19-6-9(17)13-10-12-4-5-18-10/h4-5,7H,6H2,1-3H3,(H,12,13,17)
ONOHKEVPTZYAED-UHFFFAOYSA-N
CSID:4967368, http://www.chemspider.com/Chemical-Structure.4967368.html (accessed 01:05, Jul 6, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.50 (Adapted Stein & Brown method) Melting Pt (deg C): 201.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-009 (Modified Grain method) Subcooled liquid VP: 1.14E-007 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): 113.2 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6944.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.427E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -14.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8708 Biowin2 (Non-Linear Model) : 0.8864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4129 (weeks-months) Biowin4 (Primary Survey Model) : 3.5556 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0115 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5934 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): 1.52E-005 Pa (1.14E-007 mm Hg) Log Koa (Koawin est ): 16.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.197 Octanol/air (Koa) model: 1.37E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.877 Mackay model : 0.94 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.8896 E-12 cm3/molecule-sec Half-Life = 0.633 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.599 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7257 Log Koc: 3.861 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 = 1.149 (BCF = 14.09) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 1.1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.179E+012 hours (3.825E+011 days) Half-Life from Model Lake : 1.001E+014 hours (4.172E+012 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 1.06e-008 15.2 1000 Water 17.1 900 1000 Soil 82.8 1.8e+003 1000 Sediment 0.117 8.1e+003 0 Persistence Time: 1.61e+003 hr
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