N,N-Diethyl-2-{[4-(3-methoxypropyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CCN(CC)C(=O)CSc1nnc(n1CCCOC)c2ccncc2
InChI=1S/C17H25N5O2S/c1-4-21(5-2)15(23)13-25-17-20-19-16(14-7-9-18-10-8-14)22(17)11-6-12-24-3/h7-10H,4-6,11-13H2,1-3H3
BZEVVGNNJUKZTD-UHFFFAOYSA-N
CSID:2421772, http://www.chemspider.com/Chemical-Structure.2421772.html (accessed 11:08, Dec 10, 2023)
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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.81 (Adapted Stein & Brown method) Melting Pt (deg C): 216.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-010 (Modified Grain method) Subcooled liquid VP: 1.64E-008 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): 337 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.100E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -15.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.364 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2827 Biowin2 (Non-Linear Model) : 0.0107 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1189 (months ) Biowin4 (Primary Survey Model) : 3.5003 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0560 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1875 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): 2.19E-006 Pa (1.64E-008 mm Hg) Log Koa (Koawin est ): 17.364 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.37 Octanol/air (Koa) model: 5.68E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.2071 E-12 cm3/molecule-sec Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.041 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.162E+004 Log Koc: 4.790 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 = 0.366 (BCF = 2.325) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 2.54E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.395E+014 hours (1.831E+013 days) Half-Life from Model Lake : 4.794E+015 hours (1.998E+014 days) Removal In Wastewater Treatment: Total removal: 1.94 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 1.9e-009 6.08 1000 Water 37.1 1.44e+003 1000 Soil 62.8 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.43e+003 hr
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