1-Ethyl-N,N-dimethyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CCc1nnc2n1c3ccccc3nc2N(C)C
InChI=1S/C13H15N5/c1-4-11-15-16-13-12(17(2)3)14-9-7-5-6-8-10(9)18(11)13/h5-8H,4H2,1-3H3
KXJJKKIOVZHZQY-UHFFFAOYSA-N
CSID:786771, http://www.chemspider.com/Chemical-Structure.786771.html (accessed 12:24, Sep 21, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.95 (Adapted Stein & Brown method) Melting Pt (deg C): 159.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.65E-007 (Modified Grain method) Subcooled liquid VP: 1.82E-005 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): 0.5611 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21935 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.65E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.329E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -9.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4821 Biowin2 (Non-Linear Model) : 0.1127 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3363 (weeks-months) Biowin4 (Primary Survey Model) : 3.1431 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1121 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9810 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): 0.00243 Pa (1.82E-005 mm Hg) Log Koa (Koawin est ): 13.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00124 Octanol/air (Koa) model: 10.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0427 Mackay model : 0.09 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.6309 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.113E+004 Log Koc: 4.046 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 = 2.512 (BCF = 325.4) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 8.65E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.051E+008 hours (4.381E+006 days) Half-Life from Model Lake : 1.147E+009 hours (4.779E+007 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 6.5e-005 1.26 1000 Water 10.7 900 1000 Soil 85.6 1.8e+003 1000 Sediment 3.75 8.1e+003 0 Persistence Time: 1.91e+003 hr
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