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N-(2-Bromophenyl)-2-pyrazinecarboxamide
c1ccc(c(c1)NC(=O)c2cnccn2)Br
InChI=1S/C11H8BrN3O/c12-8-3-1-2-4-9(8)15-11(16)10-7-13-5-6-14-10/h1-7H,(H,15,16)
IJUJPCQBJSRMNA-UHFFFAOYSA-N
CSID:246460, http://www.chemspider.com/Chemical-Structure.246460.html (accessed 13:07, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.07 (Adapted Stein & Brown method) Melting Pt (deg C): 175.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.44E-008 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 516.3 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3649.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.273E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -10.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7150 Biowin2 (Non-Linear Model) : 0.5182 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3944 (weeks-months) Biowin4 (Primary Survey Model) : 3.4984 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2357 Biowin6 (MITI Non-Linear Model): 0.0933 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3998 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): 0.000359 Pa (2.69E-006 mm Hg) Log Koa (Koawin est ): 12.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00836 Octanol/air (Koa) model: 1.31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.232 Mackay model : 0.401 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7684 E-12 cm3/molecule-sec Half-Life = 2.838 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 34.060 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 65.07 Log Koc: 1.813 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 = 0.655 (BCF = 4.517) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 2.64E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.698E+009 hours (1.541E+008 days) Half-Life from Model Lake : 4.035E+010 hours (1.681E+009 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 3.86e-006 68.1 1000 Water 27.7 900 1000 Soil 72.2 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.3e+003 hr
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