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2-[(4-Bromobenzoyl)amino]-6-methylpyridinium
Cc1cccc([nH+]1)NC(=O)c2ccc(cc2)Br
InChI=1S/C13H11BrN2O/c1-9-3-2-4-12(15-9)16-13(17)10-5-7-11(14)8-6-10/h2-8H,1H3,(H,15,16,17)/p+1
KKOSZUFBVHBOLY-UHFFFAOYSA-O
CSID:2528376, http://www.chemspider.com/Chemical-Structure.2528376.html (accessed 18:56, Jul 6, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.23 (Adapted Stein & Brown method) Melting Pt (deg C): 178.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.87E-008 (Modified Grain method) Subcooled liquid VP: 1.9E-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): 13.91 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 525.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.03E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.341E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -10.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6088 Biowin2 (Non-Linear Model) : 0.2363 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0765 (months ) Biowin4 (Primary Survey Model) : 3.3923 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2049 Biowin6 (MITI Non-Linear Model): 0.0572 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1305 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): 0.000253 Pa (1.9E-006 mm Hg) Log Koa (Koawin est ): 14.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0118 Octanol/air (Koa) model: 27.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.3 Mackay model : 0.486 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.4058 E-12 cm3/molecule-sec Half-Life = 1.444 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.331 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 952.4 Log Koc: 2.979 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 = 2.002 (BCF = 100.5) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 7.03E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.421E+009 hours (5.921E+007 days) Half-Life from Model Lake : 1.55E+010 hours (6.459E+008 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 5.3e-006 34.7 1000 Water 9.18 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.81 1.3e+004 0 Persistence Time: 2.83e+003 hr
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