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5-Bromo-N-(4-methyl-2-pyridinyl)nicotinamide
Cc1ccnc(c1)NC(=O)c2cc(cnc2)Br
InChI=1S/C12H10BrN3O/c1-8-2-3-15-11(4-8)16-12(17)9-5-10(13)7-14-6-9/h2-7H,1H3,(H,15,16,17)
XGDRVOANHWQTKM-UHFFFAOYSA-N
CSID:11116006, http://www.chemspider.com/Chemical-Structure.11116006.html (accessed 11:30, Jul 10, 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): 431.67 (Adapted Stein & Brown method) Melting Pt (deg C): 180.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-008 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 142.1 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1143.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.035E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -13.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4538 Biowin2 (Non-Linear Model) : 0.0560 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8602 (months ) Biowin4 (Primary Survey Model) : 3.3722 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1602 Biowin6 (MITI Non-Linear Model): 0.0319 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6060 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): 0.000187 Pa (1.4E-006 mm Hg) Log Koa (Koawin est ): 15.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0161 Octanol/air (Koa) model: 1.36E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.367 Mackay model : 0.563 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.3851 E-12 cm3/molecule-sec Half-Life = 1.675 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.102 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.465 (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 = 1.087 (BCF = 12.22) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 9.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.088E+012 hours (4.532E+010 days) Half-Life from Model Lake : 1.187E+013 hours (4.944E+011 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 1.01e-008 40.2 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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