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2-{[4-Allyl-5-(1-benzofuran-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CCc1nnc(s1)NC(=O)CSc2nnc(n2CC=C)c3cc4ccccc4o3
InChI=1S/C19H18N6O2S2/c1-3-9-25-17(14-10-12-7-5-6-8-13(12)27-14)22-24-19(25)28-11-15(26)20-18-23-21-16(4-2)29-18/h3,5-8,10H,1,4,9,11H2,2H3,(H,20,23,26)
FPIQGAOFPMUPQR-UHFFFAOYSA-N
CSID:4996300, http://www.chemspider.com/Chemical-Structure.4996300.html (accessed 05:49, May 15, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.00 (Adapted Stein & Brown method) Melting Pt (deg C): 293.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.41E-016 (Modified Grain method) Subcooled liquid VP: 8.26E-013 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): 1.989 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.4983 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.373E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -16.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8093 Biowin2 (Non-Linear Model) : 0.5549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1276 (months ) Biowin4 (Primary Survey Model) : 3.3693 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3269 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5789 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): 1.1E-010 Pa (8.26E-013 mm Hg) Log Koa (Koawin est ): 20.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E+004 Octanol/air (Koa) model: 6.27E+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 = 99.3983 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.291 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 4.04E+005 Log Koc: 5.606 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 = 2.025 (BCF = 105.9) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 3.32E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.642E+015 hours (1.518E+014 days) Half-Life from Model Lake : 3.973E+016 hours (1.655E+015 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 3.74e-006 2.32 1000 Water 9.13 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.869 1.3e+004 0 Persistence Time: 2.84e+003 hr
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