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2-(4-Bromophenyl)-2-oxoethyl 4-methylbenzoate
Cc1ccc(cc1)C(=O)OCC(=O)c2ccc(cc2)Br
InChI=1S/C16H13BrO3/c1-11-2-4-13(5-3-11)16(19)20-10-15(18)12-6-8-14(17)9-7-12/h2-9H,10H2,1H3
AVLRZQBIUAVYFN-UHFFFAOYSA-N
CSID:5044088, http://www.chemspider.com/Chemical-Structure.5044088.html (accessed 04:06, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.60 (Adapted Stein & Brown method) Melting Pt (deg C): 145.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.09E-007 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 2.433 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.911 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-008 atm-m3/mole Group Method: 5.23E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.097E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -6.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7143 Biowin2 (Non-Linear Model) : 0.6907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3698 (weeks-months) Biowin4 (Primary Survey Model) : 3.3517 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5058 Biowin6 (MITI Non-Linear Model): 0.3513 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4932 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): 0.00135 Pa (1.01E-005 mm Hg) Log Koa (Koawin est ): 10.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00223 Octanol/air (Koa) model: 0.00537 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0745 Mackay model : 0.151 Octanol/air (Koa) model: 0.301 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.0212 E-12 cm3/molecule-sec Half-Life = 2.660 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 31.919 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.113 (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 : 3.172E-001 L/mol-sec Kb Half-Life at pH 8: 25.292 days Kb Half-Life at pH 7: 252.919 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.622 (BCF = 41.89) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 1.44E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.422E+004 hours (3092 days) Half-Life from Model Lake : 8.098E+005 hours (3.374E+004 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 0.101 63.8 1000 Water 11.2 900 1000 Soil 85.3 1.8e+003 1000 Sediment 3.42 8.1e+003 0 Persistence Time: 1.81e+003 hr
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