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Methyl 2-(benzyloxy)-5-(bromoacetyl)benzoate
COC(=O)c1cc(ccc1OCc2ccccc2)C(=O)CBr
InChI=1S/C17H15BrO4/c1-21-17(20)14-9-13(15(19)10-18)7-8-16(14)22-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
AKWQRVIQUREMOK-UHFFFAOYSA-N
CSID:9999265, http://www.chemspider.com/Chemical-Structure.9999265.html (accessed 06:39, Aug 8, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.17 (Adapted Stein & Brown method) Melting Pt (deg C): 160.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-008 (Modified Grain method) Subcooled liquid VP: 1.8E-006 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): 4.005 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8966 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-011 atm-m3/mole Group Method: 1.17E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.711E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -8.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.487 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9695 Biowin2 (Non-Linear Model) : 0.7468 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5071 (weeks-months) Biowin4 (Primary Survey Model) : 3.6478 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4449 Biowin6 (MITI Non-Linear Model): 0.0673 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5470 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): 0.00024 Pa (1.8E-006 mm Hg) Log Koa (Koawin est ): 12.487 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0125 Octanol/air (Koa) model: 0.753 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.311 Mackay model : 0.5 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.2542 E-12 cm3/molecule-sec Half-Life = 0.620 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.439 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.406 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1222 Log Koc: 3.087 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.279E-001 L/mol-sec Kb Half-Life at pH 8: 35.195 days Kb Half-Life at pH 7: 351.951 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.264 (BCF = 18.35) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 1.17E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.537E+006 hours (3.974E+005 days) Half-Life from Model Lake : 1.04E+008 hours (4.335E+006 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.00134 14.9 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.15 8.1e+003 0 Persistence Time: 1.85e+003 hr
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