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Ethyl (3-bromo-2-oxo-1(2H)-pyrazinyl)acetate
CCOC(=O)Cn1ccnc(c1=O)Br
InChI=1S/C8H9BrN2O3/c1-2-14-6(12)5-11-4-3-10-7(9)8(11)13/h3-4H,2,5H2,1H3
FHEBOUYDDYVNNN-UHFFFAOYSA-N
CSID:9982110, http://www.chemspider.com/Chemical-Structure.9982110.html (accessed 15:55, May 21, 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) = 0.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.12 (Adapted Stein & Brown method) Melting Pt (deg C): 130.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.68E-006 (Modified Grain method) Subcooled liquid VP: 7.59E-005 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): 3383 log Kow used: 0.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16537 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.26E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.783E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.92 (KowWin est) Log Kaw used: -7.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9614 Biowin2 (Non-Linear Model) : 0.8360 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7372 (weeks-months) Biowin4 (Primary Survey Model) : 3.9408 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6142 Biowin6 (MITI Non-Linear Model): 0.2142 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6245 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): 0.0101 Pa (7.59E-005 mm Hg) Log Koa (Koawin est ): 8.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000296 Octanol/air (Koa) model: 7.98E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0106 Mackay model : 0.0232 Octanol/air (Koa) model: 0.00634 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.1528 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.364 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0169 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.57 Log Koc: 1.789 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.741E-001 L/mol-sec Kb Half-Life at pH 8: 13.973 days Kb Half-Life at pH 7: 139.728 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.92 (estimated) Volatilization from Water: Henry LC: 6.26E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.511E+006 hours (6.297E+004 days) Half-Life from Model Lake : 1.649E+007 hours (6.869E+005 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00816 6.45 1000 Water 41.6 900 1000 Soil 58.3 1.8e+003 1000 Sediment 0.0865 8.1e+003 0 Persistence Time: 1.03e+003 hr
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