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1-(2,4-Dichlorobenzyl)-6-methyl-8-oxo-5,8-dihydro-1H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium
Cc1cc(=O)c2n(nc[n+]2[nH]1)Cc3ccc(cc3Cl)Cl
InChI=1S/C13H10Cl2N4O/c1-8-4-12(20)13-18(16-7-19(13)17-8)6-9-2-3-10(14)5-11(9)15/h2-5,7H,6H2,1H3/p+1
ZZIXLNCOSRTBAE-UHFFFAOYSA-O
CSID:4192345, http://www.chemspider.com/Chemical-Structure.4192345.html (accessed 09:48, Apr 25, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.53 (Adapted Stein & Brown method) Melting Pt (deg C): 182.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-008 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 61.55 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 420.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.580E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -9.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2424 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0803 (months ) Biowin4 (Primary Survey Model) : 3.0488 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0937 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9025 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 12.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 0.569 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.5857 E-12 cm3/molecule-sec Half-Life = 0.520 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.235 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.114E+004 Log Koc: 4.325 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 = 0.485 (BCF = 3.057) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 4.5E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.288E+008 hours (9.532E+006 days) Half-Life from Model Lake : 2.496E+009 hours (1.04E+008 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 5.05e-005 8.23 1000 Water 13.3 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 0.147 1.3e+004 0 Persistence Time: 2.47e+003 hr
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