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2-[(4-Allyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
Cc1cc(ccc1NC(=O)CSc2nnc(n2CC=C)c3ccccc3)Cl
InChI=1S/C20H19ClN4OS/c1-3-11-25-19(15-7-5-4-6-8-15)23-24-20(25)27-13-18(26)22-17-10-9-16(21)12-14(17)2/h3-10,12H,1,11,13H2,2H3,(H,22,26)
MCTCWQPYPYFWRH-UHFFFAOYSA-N
CSID:1644850, http://www.chemspider.com/Chemical-Structure.1644850.html (accessed 01:27, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.40 (Adapted Stein & Brown method) Melting Pt (deg C): 253.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.1E-013 (Modified Grain method) Subcooled liquid VP: 1.57E-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): 0.5089 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24249 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.57E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.260E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -12.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7681 Biowin2 (Non-Linear Model) : 0.5978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0040 (months ) Biowin4 (Primary Survey Model) : 3.2487 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1172 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2197 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): 2.09E-008 Pa (1.57E-010 mm Hg) Log Koa (Koawin est ): 17.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 143 Octanol/air (Koa) model: 2.46E+004 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 = 40.7653 E-12 cm3/molecule-sec Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.149 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 : 9.77E+005 Log Koc: 5.990 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 = 2.714 (BCF = 517.3) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 6.57E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.78E+011 hours (7.416E+009 days) Half-Life from Model Lake : 1.942E+012 hours (8.09E+010 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.000284 4.94 1000 Water 7.83 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 6.57 1.3e+004 0 Persistence Time: 3.06e+003 hr
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