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5-Bromo-N-[1-(1H-1,2,4-triazol-1-yl)butyl]-2-pyridinamine
CCCC(Nc1ccc(cn1)Br)n2cncn2
InChI=1S/C11H14BrN5/c1-2-3-11(17-8-13-7-15-17)16-10-5-4-9(12)6-14-10/h4-8,11H,2-3H2,1H3,(H,14,16)
DXZJBZFDKHFDHW-UHFFFAOYSA-N
CSID:5042757, http://www.chemspider.com/Chemical-Structure.5042757.html (accessed 18:19, May 21, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.48 (Adapted Stein & Brown method) Melting Pt (deg C): 151.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-006 (Modified Grain method) Subcooled liquid VP: 4.53E-005 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): 135 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7843e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.697E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -10.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1079 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0596 (months ) Biowin4 (Primary Survey Model) : 3.1398 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1037 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5287 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): 0.00604 Pa (4.53E-005 mm Hg) Log Koa (Koawin est ): 12.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000497 Octanol/air (Koa) model: 0.555 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0176 Mackay model : 0.0382 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.3409 E-12 cm3/molecule-sec Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.695 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0279 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.353E+004 Log Koc: 4.131 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 = 1.086 (BCF = 12.2) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 2.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.458E+008 hours (1.858E+007 days) Half-Life from Model Lake : 4.864E+009 hours (2.027E+008 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 1.43e-005 9.39 1000 Water 17.1 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 2.21e+003 hr
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