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1-(2-Amino-2-oxoethyl)pyridazin-1-ium
c1cc[n+](nc1)CC(=O)N
InChI=1S/C6H7N3O/c7-6(10)5-9-4-2-1-3-8-9/h1-4H,5H2,(H-,7,10)/p+1
AAISSRGLRBAKRE-UHFFFAOYSA-O
CSID:4919082, http://www.chemspider.com/Chemical-Structure.4919082.html (accessed 03:12, Apr 27, 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) = -0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.11 (Adapted Stein & Brown method) Melting Pt (deg C): 109.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000117 (Modified Grain method) Subcooled liquid VP: 0.000783 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): 2.389e+004 log Kow used: -0.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.902E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.89 (KowWin est) Log Kaw used: -9.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8919 Biowin2 (Non-Linear Model) : 0.9768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8397 (weeks ) Biowin4 (Primary Survey Model) : 3.8539 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5101 Biowin6 (MITI Non-Linear Model): 0.5826 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0875 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.104 Pa (0.000783 mm Hg) Log Koa (Koawin est ): 8.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.87E-005 Octanol/air (Koa) model: 8.32E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00104 Mackay model : 0.00229 Octanol/air (Koa) model: 0.00661 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.9305 E-12 cm3/molecule-sec Half-Life = 3.650 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 43.799 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00167 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.72 Log Koc: 1.393 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 = 0.500 (BCF = 3.162) log Kow used: -0.89 (estimated) Volatilization from Water: Henry LC: 9.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.4E+007 hours (3.083E+006 days) Half-Life from Model Lake : 8.072E+008 hours (3.363E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000219 87.6 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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