Diethyl 4-bromo-2,6-pyridinedicarboxylate
CCOC(=O)c1cc(cc(n1)C(=O)OCC)Br
InChI=1S/C11H12BrNO4/c1-3-16-10(14)8-5-7(12)6-9(13-8)11(15)17-4-2/h5-6H,3-4H2,1-2H3
XZEHJCKDEUHHJY-UHFFFAOYSA-N
CSID:10251875, http://www.chemspider.com/Chemical-Structure.10251875.html (accessed 16:35, Apr 18, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.79 (Adapted Stein & Brown method) Melting Pt (deg C): 77.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000147 (Modified Grain method) Subcooled liquid VP: 0.000465 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): 408.1 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30324 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.432E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -8.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6872 Biowin2 (Non-Linear Model) : 0.9724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4618 (weeks-months) Biowin4 (Primary Survey Model) : 3.6975 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7502 Biowin6 (MITI Non-Linear Model): 0.7061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5228 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): 0.062 Pa (0.000465 mm Hg) Log Koa (Koawin est ): 9.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.84E-005 Octanol/air (Koa) model: 0.00153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00174 Mackay model : 0.00386 Octanol/air (Koa) model: 0.109 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3353 E-12 cm3/molecule-sec Half-Life = 3.207 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.483 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0028 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 200.2 Log Koc: 2.301 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.551E-002 L/mol-sec Kb Half-Life at pH 8: 106.231 days Kb Half-Life at pH 7: 2.908 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.622 (BCF = 4.185) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 2.06E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.94E+006 hours (2.058E+005 days) Half-Life from Model Lake : 5.389E+007 hours (2.246E+006 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.00219 77 1000 Water 28.5 900 1000 Soil 71.4 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.28e+003 hr
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