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6-Chloro-2-(2-methyl-2-propanyl)[1,2,4]triazolo[1,5-b]pyridazine
CC(C)(C)C1=NN2C(=N1)C=CC(=N2)Cl
InChI=1S/C9H11ClN4/c1-9(2,3)8-11-7-5-4-6(10)12-14(7)13-8/h4-5H,1-3H3
UPMICOYKKFCFLK-UHFFFAOYSA-N
CSID:9053714, http://www.chemspider.com/Chemical-Structure.9053714.html (accessed 11:31, May 13, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.93 (Adapted Stein & Brown method) Melting Pt (deg C): 111.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00019 (Modified Grain method) Subcooled liquid VP: 0.00135 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): 300.7 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4860.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.751E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -4.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2809 Biowin2 (Non-Linear Model) : 0.0236 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3149 (weeks-months) Biowin4 (Primary Survey Model) : 3.2250 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1769 Biowin6 (MITI Non-Linear Model): 0.0440 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3300 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): 0.18 Pa (0.00135 mm Hg) Log Koa (Koawin est ): 7.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E-005 Octanol/air (Koa) model: 3.92E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000602 Mackay model : 0.00133 Octanol/air (Koa) model: 0.000313 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.2386 E-12 cm3/molecule-sec Half-Life = 8.635 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 103.625 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1248 Log Koc: 3.096 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 = 1.200 (BCF = 15.86) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 4.52E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1882 hours (78.4 days) Half-Life from Model Lake : 2.065E+004 hours (860.3 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.53 207 1000 Water 20.6 900 1000 Soil 77.7 1.8e+003 1000 Sediment 0.16 8.1e+003 0 Persistence Time: 1.15e+003 hr
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