Try beta.chemspider
Methyl 5-bromo-2-hydroxy-3-propionylbenzoate
CCC(=O)c1cc(cc(c1O)C(=O)OC)Br
InChI=1S/C11H11BrO4/c1-3-9(13)7-4-6(12)5-8(10(7)14)11(15)16-2/h4-5,14H,3H2,1-2H3
GTPSIHWNAJWDBU-UHFFFAOYSA-N
CSID:14870237, http://www.chemspider.com/Chemical-Structure.14870237.html (accessed 15:09, Apr 23, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.89 (Adapted Stein & Brown method) Melting Pt (deg C): 127.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-006 (Modified Grain method) Subcooled liquid VP: 2.08E-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): 8.916 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1180.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.38E-009 atm-m3/mole Group Method: 2.68E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.262E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -6.747 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7973 Biowin2 (Non-Linear Model) : 0.8568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6028 (weeks-months) Biowin4 (Primary Survey Model) : 3.5264 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6171 Biowin6 (MITI Non-Linear Model): 0.5538 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3728 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): 0.00277 Pa (2.08E-005 mm Hg) Log Koa (Koawin est ): 11.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00108 Octanol/air (Koa) model: 0.0378 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0376 Mackay model : 0.0796 Octanol/air (Koa) model: 0.751 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6673 E-12 cm3/molecule-sec Half-Life = 6.415 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 76.983 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0586 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 114.3 Log Koc: 2.058 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.432E+000 L/mol-sec Kb Half-Life at pH 8: 5.604 days Kb Half-Life at pH 7: 56.038 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.881 (BCF = 75.96) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 4.38E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.265E+005 hours (9437 days) Half-Life from Model Lake : 2.471E+006 hours (1.03E+005 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 0.0308 154 1000 Water 10.2 900 1000 Soil 83 1.8e+003 1000 Sediment 6.7 8.1e+003 0 Persistence Time: 1.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight