N-Benzyl-N-ethyl-5,6,7-trimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CCN(Cc1ccccc1)S(=O)(=O)c2nc3nc(c(c(n3n2)C)C)C
InChI=1S/C17H21N5O2S/c1-5-21(11-15-9-7-6-8-10-15)25(23,24)17-19-16-18-13(3)12(2)14(4)22(16)20-17/h6-10H,5,11H2,1-4H3
UKCUJWJPFHYFNX-UHFFFAOYSA-N
CSID:1043457, http://www.chemspider.com/Chemical-Structure.1043457.html (accessed 11:21, Mar 29, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.61 (Adapted Stein & Brown method) Melting Pt (deg C): 214.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-010 (Modified Grain method) Subcooled liquid VP: 2.1E-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): 21.66 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 185.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.367E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -11.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8685 Biowin2 (Non-Linear Model) : 0.8077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2023 (months ) Biowin4 (Primary Survey Model) : 3.1284 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1976 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5991 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): 2.8E-006 Pa (2.1E-008 mm Hg) Log Koa (Koawin est ): 13.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07 Octanol/air (Koa) model: 18.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.988 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0167 E-12 cm3/molecule-sec Half-Life = 0.445 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.344 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.395E+004 Log Koc: 4.806 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 = 1.463 (BCF = 29.05) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 2.07E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.362E+009 hours (2.234E+008 days) Half-Life from Model Lake : 5.85E+010 hours (2.437E+009 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 6.64e-005 10.7 1000 Water 11.8 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.191 1.3e+004 0 Persistence Time: 2.59e+003 hr
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