2-(2,4-Dimethoxyphenyl)-2-oxoethyl [4-(benzyloxy)phenoxy]acetate
COc1ccc(c(c1)OC)C(=O)COC(=O)COc2ccc(cc2)OCc3ccccc3
InChI=1S/C25H24O7/c1-28-21-12-13-22(24(14-21)29-2)23(26)16-32-25(27)17-31-20-10-8-19(9-11-20)30-15-18-6-4-3-5-7-18/h3-14H,15-17H2,1-2H3
APFSCWGYMCJOJU-UHFFFAOYSA-N
CSID:1834390, http://www.chemspider.com/Chemical-Structure.1834390.html (accessed 10:00, Mar 28, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.07 (Adapted Stein & Brown method) Melting Pt (deg C): 228.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-011 (Modified Grain method) Subcooled liquid VP: 3.96E-009 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): 0.3131 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.054136 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.46E-014 atm-m3/mole Group Method: 1.34E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.806E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -11.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3765 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1419 (months ) Biowin4 (Primary Survey Model) : 3.7381 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7986 Biowin6 (MITI Non-Linear Model): 0.6706 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2866 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): 5.28E-007 Pa (3.96E-009 mm Hg) Log Koa (Koawin est ): 15.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.68 Octanol/air (Koa) model: 1.82E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.2436 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.166E+005 Log Koc: 5.067 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.952E+001 L/mol-sec Kb Half-Life at pH 8: 2.769 hours Kb Half-Life at pH 7: 1.154 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.853 (BCF = 71.24) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 8.46E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.446E+010 hours (6.024E+008 days) Half-Life from Model Lake : 1.577E+011 hours (6.572E+009 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.000127 1.22 1000 Water 7.88 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 6.31 1.3e+004 0 Persistence Time: 3.04e+003 hr
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