N,N-Dimethyl-2-{[4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Cn1c(nnc1SCC(=O)N(C)C)COc2ccccc2
InChI=1S/C14H18N4O2S/c1-17(2)13(19)10-21-14-16-15-12(18(14)3)9-20-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
KZEJFZZNZNQLFM-UHFFFAOYSA-N
CSID:622221, http://www.chemspider.com/Chemical-Structure.622221.html (accessed 20:00, Apr 17, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.88 (Adapted Stein & Brown method) Melting Pt (deg C): 185.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-008 (Modified Grain method) Subcooled liquid VP: 7.38E-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): 719.2 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2976.4 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-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.632E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -12.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0718 Biowin2 (Non-Linear Model) : 0.9955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4318 (weeks-months) Biowin4 (Primary Survey Model) : 3.6931 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1585 Biowin6 (MITI Non-Linear Model): 0.0412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0328 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): 9.84E-005 Pa (7.38E-007 mm Hg) Log Koa (Koawin est ): 14.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0305 Octanol/air (Koa) model: 45.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.524 Mackay model : 0.709 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.0165 E-12 cm3/molecule-sec Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.619 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.617 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.897E+004 Log Koc: 4.278 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 = 0.377 (BCF = 2.384) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 3.32E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.087E+011 hours (1.286E+010 days) Half-Life from Model Lake : 3.367E+012 hours (1.403E+011 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 9.8e-008 5.24 1000 Water 34.8 900 1000 Soil 65.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.15e+003 hr
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