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Ethyl 2-(bromoacetyl)benzoate
CCOC(=O)c1ccccc1C(=O)CBr
InChI=1S/C11H11BrO3/c1-2-15-11(14)9-6-4-3-5-8(9)10(13)7-12/h3-6H,2,7H2,1H3
RVUDSNUPKXBRKT-UHFFFAOYSA-N
CSID:2044798, http://www.chemspider.com/Chemical-Structure.2044798.html (accessed 10:37, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.25 (Adapted Stein & Brown method) Melting Pt (deg C): 96.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.79E-005 (Modified Grain method) Subcooled liquid VP: 0.000386 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): 179.6 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 990.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.67E-009 atm-m3/mole Group Method: 1.51E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.547E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -6.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7533 Biowin2 (Non-Linear Model) : 0.1601 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7467 (weeks-months) Biowin4 (Primary Survey Model) : 3.6987 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5959 Biowin6 (MITI Non-Linear Model): 0.2282 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5658 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): 0.0515 Pa (0.000386 mm Hg) Log Koa (Koawin est ): 8.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.83E-005 Octanol/air (Koa) model: 0.000136 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0021 Mackay model : 0.00464 Octanol/air (Koa) model: 0.0107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.2595 E-12 cm3/molecule-sec Half-Life = 4.734 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 56.804 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00337 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 78.75 Log Koc: 1.896 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 = 0.264 (BCF = 1.838) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 1.51E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.384E+004 hours (2660 days) Half-Life from Model Lake : 6.966E+005 hours (2.903E+004 days) Removal In Wastewater Treatment: Total removal: 2.72 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 0.123 114 1000 Water 18.2 900 1000 Soil 81.6 1.8e+003 1000 Sediment 0.113 8.1e+003 0 Persistence Time: 1.52e+003 hr
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