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1-(2-Ethoxy-2-oxoethyl)-7-ethyl-6-methyl-8-oxo-5,8-dihydro-1H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium
CCc1c([nH][n+]2cnn(c2c1=O)CC(=O)OCC)C
InChI=1S/C12H16N4O3/c1-4-9-8(3)14-16-7-13-15(12(16)11(9)18)6-10(17)19-5-2/h7H,4-6H2,1-3H3/p+1
UTPGVIGZFNVDNG-UHFFFAOYSA-O
CSID:2353887, http://www.chemspider.com/Chemical-Structure.2353887.html (accessed 21:16, 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.19 (Adapted Stein & Brown method) Melting Pt (deg C): 165.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-007 (Modified Grain method) Subcooled liquid VP: 9.2E-006 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): 4934 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0421e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.68E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.347E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -10.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8027 Biowin2 (Non-Linear Model) : 0.9470 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7329 (weeks-months) Biowin4 (Primary Survey Model) : 3.6732 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5451 Biowin6 (MITI Non-Linear Model): 0.4116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3599 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): 0.00123 Pa (9.2E-006 mm Hg) Log Koa (Koawin est ): 11.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00245 Octanol/air (Koa) model: 0.0451 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0812 Mackay model : 0.164 Octanol/air (Koa) model: 0.783 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.3797 E-12 cm3/molecule-sec Half-Life = 0.405 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.866 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 588.9 Log Koc: 2.770 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.70 (estimated) Volatilization from Water: Henry LC: 6.68E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.425E+009 hours (5.937E+007 days) Half-Life from Model Lake : 1.554E+010 hours (6.477E+008 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 9.97e-006 2.69 1000 Water 43.3 900 1000 Soil 56.6 1.8e+003 1000 Sediment 0.0872 8.1e+003 0 Persistence Time: 1.02e+003 hr
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