Try beta.chemspider
3-(4-Bromophenyl)-N-(4-methylphenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Cc1ccc(cc1)Nc2ccc3nnc(n3n2)c4ccc(cc4)Br
InChI=1S/C18H14BrN5/c1-12-2-8-15(9-3-12)20-16-10-11-17-21-22-18(24(17)23-16)13-4-6-14(19)7-5-13/h2-11H,1H3,(H,20,23)
UOCHVDQBJUUBRZ-UHFFFAOYSA-N
CSID:1119857, http://www.chemspider.com/Chemical-Structure.1119857.html (accessed 18:28, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.75 (Adapted Stein & Brown method) Melting Pt (deg C): 214.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-010 (Modified Grain method) Subcooled liquid VP: 2.21E-008 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): 0.1279 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.263 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.332E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -11.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2771 Biowin2 (Non-Linear Model) : 0.0045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0131 (months ) Biowin4 (Primary Survey Model) : 2.9687 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2864 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7678 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): 2.95E-006 Pa (2.21E-008 mm Hg) Log Koa (Koawin est ): 17.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02 Octanol/air (Koa) model: 4.55E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.7231 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.673 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.246E+005 Log Koc: 5.095 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 = 3.358 (BCF = 2281) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 2.46E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.641E+010 hours (1.934E+009 days) Half-Life from Model Lake : 5.063E+011 hours (2.11E+010 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 4.98e-006 1.35 1000 Water 5.03 1.44e+003 1000 Soil 67.7 2.88e+003 1000 Sediment 27.3 1.3e+004 0 Persistence Time: 3.88e+003 hr
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