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2-[(4-Methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
Cn1cnnc1SCC(=O)NCCc2ccccc2
InChI=1S/C13H16N4OS/c1-17-10-15-16-13(17)19-9-12(18)14-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,18)
JZUGQXNAEVZCSU-UHFFFAOYSA-N
CSID:1764924, http://www.chemspider.com/Chemical-Structure.1764924.html (accessed 13:13, Jun 1, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.74 (Adapted Stein & Brown method) Melting Pt (deg C): 193.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-009 (Modified Grain method) Subcooled liquid VP: 2.81E-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): 725.6 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5151.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.375E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -11.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0089 Biowin2 (Non-Linear Model) : 0.9845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4814 (weeks-months) Biowin4 (Primary Survey Model) : 3.5908 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1095 Biowin6 (MITI Non-Linear Model): 0.0434 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2356 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): 3.75E-005 Pa (2.81E-007 mm Hg) Log Koa (Koawin est ): 13.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0801 Octanol/air (Koa) model: 7.03 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.743 Mackay model : 0.865 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.4487 E-12 cm3/molecule-sec Half-Life = 0.476 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.718 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.804 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.06E+004 Log Koc: 4.609 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 = 0.531 (BCF = 3.393) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 3.4E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.863E+010 hours (1.193E+009 days) Half-Life from Model Lake : 3.123E+011 hours (1.301E+010 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 1.91e-006 11.4 1000 Water 30.9 900 1000 Soil 69 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.23e+003 hr
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