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N-(5-Bromo-6-methyl-2-pyridinyl)-3-methoxybenzamide
Cc1c(ccc(n1)NC(=O)c2cccc(c2)OC)Br
InChI=1S/C14H13BrN2O2/c1-9-12(15)6-7-13(16-9)17-14(18)10-4-3-5-11(8-10)19-2/h3-8H,1-2H3,(H,16,17,18)
KWJTXTYBQSWIJS-UHFFFAOYSA-N
CSID:728489, http://www.chemspider.com/Chemical-Structure.728489.html (accessed 02:09, Jul 7, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.88 (Adapted Stein & Brown method) Melting Pt (deg C): 189.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.44E-009 (Modified Grain method) Subcooled liquid VP: 4.95E-007 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): 7.914 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 272.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.041E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -11.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7265 Biowin2 (Non-Linear Model) : 0.6567 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9521 (months ) Biowin4 (Primary Survey Model) : 3.4261 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3030 Biowin6 (MITI Non-Linear Model): 0.0796 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0634 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): 6.6E-005 Pa (4.95E-007 mm Hg) Log Koa (Koawin est ): 15.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0455 Octanol/air (Koa) model: 561 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.621 Mackay model : 0.784 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.7926 E-12 cm3/molecule-sec Half-Life = 0.907 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.884 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 692.1 Log Koc: 2.840 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 = 2.065 (BCF = 116) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 4.16E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.522E+010 hours (1.051E+009 days) Half-Life from Model Lake : 2.752E+011 hours (1.146E+010 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 6.51e-007 21.8 1000 Water 9.04 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.977 1.3e+004 0 Persistence Time: 2.85e+003 hr
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