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4-Methoxyphenyl (2-bromo-4-methylphenoxy)acetate
Cc1ccc(c(c1)Br)OCC(=O)Oc2ccc(cc2)OC
InChI=1S/C16H15BrO4/c1-11-3-8-15(14(17)9-11)20-10-16(18)21-13-6-4-12(19-2)5-7-13/h3-9H,10H2,1-2H3
CJAWBCCOCFNEKQ-UHFFFAOYSA-N
CSID:872846, http://www.chemspider.com/Chemical-Structure.872846.html (accessed 02:00, Jul 4, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.04 (Adapted Stein & Brown method) Melting Pt (deg C): 147.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.28E-007 (Modified Grain method) Subcooled liquid VP: 9.28E-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): 1.176 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.93314 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.16E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.075E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -5.676 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9627 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2362 (months ) Biowin4 (Primary Survey Model) : 3.5022 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7171 Biowin6 (MITI Non-Linear Model): 0.6406 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2706 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): 0.00124 Pa (9.28E-006 mm Hg) Log Koa (Koawin est ): 10.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00242 Octanol/air (Koa) model: 0.00261 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0805 Mackay model : 0.162 Octanol/air (Koa) model: 0.173 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.0823 E-12 cm3/molecule-sec Half-Life = 0.410 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.921 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2443 Log Koc: 3.388 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.677E+001 L/mol-sec Kb Half-Life at pH 8: 4.116 hours Kb Half-Life at pH 7: 1.715 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.649 (BCF = 445.7) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 5.16E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.127E+004 hours (886.1 days) Half-Life from Model Lake : 2.321E+005 hours (9673 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.116 9.84 1000 Water 10.2 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 7.09 1.3e+004 0 Persistence Time: 2.23e+003 hr
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