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Ethyl 6-bromo-6'-methyl-2,2'-bipyridine-4-carboxylate
CCOC(=O)c1cc(nc(c1)Br)c2cccc(n2)C
InChI=1S/C14H13BrN2O2/c1-3-19-14(18)10-7-12(17-13(15)8-10)11-6-4-5-9(2)16-11/h4-8H,3H2,1-2H3
KJVAICZLOIYGCV-UHFFFAOYSA-N
CSID:9556549, http://www.chemspider.com/Chemical-Structure.9556549.html (accessed 10:46, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.89 (Adapted Stein & Brown method) Melting Pt (deg C): 157.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.91E-007 (Modified Grain method) Subcooled liquid VP: 8.85E-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): 19.05 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.667 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.674E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -9.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4040 Biowin2 (Non-Linear Model) : 0.1359 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9904 (months ) Biowin4 (Primary Survey Model) : 3.3538 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3325 Biowin6 (MITI Non-Linear Model): 0.0862 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3876 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): 0.00118 Pa (8.85E-006 mm Hg) Log Koa (Koawin est ): 13.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00254 Octanol/air (Koa) model: 3.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0841 Mackay model : 0.169 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.1255 E-12 cm3/molecule-sec Half-Life = 3.422 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 41.066 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.417E+004 Log Koc: 4.151 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.721 (BCF = 52.55) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 2.67E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.93E+008 hours (1.637E+007 days) Half-Life from Model Lake : 4.287E+009 hours (1.786E+008 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 1.48e-005 82.1 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.355 1.3e+004 0 Persistence Time: 2.73e+003 hr
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