Try beta.chemspider
2-(4-Bromophenyl)-2-oxoethyl 4-hydroxybenzoate
c1cc(ccc1C(=O)OCC(=O)c2ccc(cc2)Br)O
InChI=1S/C15H11BrO4/c16-12-5-1-10(2-6-12)14(18)9-20-15(19)11-3-7-13(17)8-4-11/h1-8,17H,9H2
KZCNAMXQDZLECU-UHFFFAOYSA-N
CSID:2002835, http://www.chemspider.com/Chemical-Structure.2002835.html (accessed 03:39, Jul 2, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.84 (Adapted Stein & Brown method) Melting Pt (deg C): 168.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-008 (Modified Grain method) Subcooled liquid VP: 5.23E-007 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): 18.96 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.418 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-012 atm-m3/mole Group Method: 6.00E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.047E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -10.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7745 Biowin2 (Non-Linear Model) : 0.7515 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4966 (weeks-months) Biowin4 (Primary Survey Model) : 3.4571 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5227 Biowin6 (MITI Non-Linear Model): 0.3801 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0407 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): 6.97E-005 Pa (5.23E-007 mm Hg) Log Koa (Koawin est ): 13.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.043 Octanol/air (Koa) model: 23.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.608 Mackay model : 0.775 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.1533 E-12 cm3/molecule-sec Half-Life = 0.813 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.758 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1410 Log Koc: 3.149 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.938E-002 L/mol-sec Kb Half-Life at pH 8: 80.720 days Kb Half-Life at pH 7: 2.210 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.330 (BCF = 21.4) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 1.36E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.881E+008 hours (3.284E+007 days) Half-Life from Model Lake : 8.598E+009 hours (3.582E+008 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 2.98e-005 19.5 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.41 8.1e+003 0 Persistence Time: 1.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight