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N-(4-Bromophenyl)-2-pyridinecarboxamide
c1ccnc(c1)C(=O)Nc2ccc(cc2)Br
InChI=1S/C12H9BrN2O/c13-9-4-6-10(7-5-9)15-12(16)11-3-1-2-8-14-11/h1-8H,(H,15,16)
RAJKUZRIZUSGKU-UHFFFAOYSA-N
CSID:730297, http://www.chemspider.com/Chemical-Structure.730297.html (accessed 00:04, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.63 (Adapted Stein & Brown method) Melting Pt (deg C): 172.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-007 (Modified Grain method) Subcooled liquid VP: 3.66E-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): 41.84 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1677.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.37E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.412E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -10.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5609 Biowin2 (Non-Linear Model) : 0.1749 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1824 (months ) Biowin4 (Primary Survey Model) : 3.4811 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2134 Biowin6 (MITI Non-Linear Model): 0.0701 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1458 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): 0.000488 Pa (3.66E-006 mm Hg) Log Koa (Koawin est ): 13.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00615 Octanol/air (Koa) model: 10.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.182 Mackay model : 0.33 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.8961 E-12 cm3/molecule-sec Half-Life = 2.745 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 32.944 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.256 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 588 Log Koc: 2.769 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 = 1.644 (BCF = 44.05) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 6.37E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.53E+009 hours (6.375E+007 days) Half-Life from Model Lake : 1.669E+010 hours (6.955E+008 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 4.15e-006 65.9 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.29 1.3e+004 0 Persistence Time: 2.7e+003 hr
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