Try beta.chemspider
Ethyl 3-bromo-4-oxobutanoate
CCOC(=O)CC(C=O)Br
InChI=1S/C6H9BrO3/c1-2-10-6(9)3-5(7)4-8/h4-5H,2-3H2,1H3
LNNMULCOMQAULG-UHFFFAOYSA-N
CSID:15106874, http://www.chemspider.com/Chemical-Structure.15106874.html (accessed 23:09, 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) = 0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 232.88 (Adapted Stein & Brown method) Melting Pt (deg C): 17.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0673 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.146e+004 log Kow used: 0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57389 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.615E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (KowWin est) Log Kaw used: -5.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0607 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9287 (weeks ) Biowin4 (Primary Survey Model) : 4.0071 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9907 Biowin6 (MITI Non-Linear Model): 0.8703 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2961 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.49 Pa (0.0637 mm Hg) Log Koa (Koawin est ): 6.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.53E-007 Octanol/air (Koa) model: 7.82E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.28E-005 Mackay model : 2.83E-005 Octanol/air (Koa) model: 6.25E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.8242 E-12 cm3/molecule-sec Half-Life = 0.988 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.858 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.05E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.741E-002 L/mol-sec Kb Half-Life at pH 8: 82.354 days Kb Half-Life at pH 7: 2.255 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.63 (estimated) Volatilization from Water: Henry LC: 3.28E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.581E+004 hours (1075 days) Half-Life from Model Lake : 2.817E+005 hours (1.174E+004 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.586 23.7 1000 Water 38.9 360 1000 Soil 60.4 720 1000 Sediment 0.0741 3.24e+003 0 Persistence Time: 513 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight