Benzyl [4-(benzyloxy)-3-chlorophenyl]acetate
c1ccc(cc1)COc2ccc(cc2Cl)CC(=O)OCc3ccccc3
InChI=1S/C22H19ClO3/c23-20-13-19(14-22(24)26-16-18-9-5-2-6-10-18)11-12-21(20)25-15-17-7-3-1-4-8-17/h1-13H,14-16H2
WWDPCWMNWVZRPO-UHFFFAOYSA-N
CSID:3297095, http://www.chemspider.com/Chemical-Structure.3297095.html (accessed 20:48, Apr 19, 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) = 6.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.14 (Adapted Stein & Brown method) Melting Pt (deg C): 175.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.42E-009 (Modified Grain method) Subcooled liquid VP: 3.09E-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): 0.02379 log Kow used: 6.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0026458 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.708E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.22 (KowWin est) Log Kaw used: -6.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0074 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2331 (months ) Biowin4 (Primary Survey Model) : 3.4005 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1057 Biowin6 (MITI Non-Linear Model): 0.0347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1570 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): 4.12E-005 Pa (3.09E-007 mm Hg) Log Koa (Koawin est ): 13.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0728 Octanol/air (Koa) model: 2.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.725 Mackay model : 0.853 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.6468 E-12 cm3/molecule-sec Half-Life = 0.452 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.428 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.789 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.667E+005 Log Koc: 5.426 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.784E-001 L/mol-sec Kb Half-Life at pH 8: 11.824 days Kb Half-Life at pH 7: 118.245 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.091 (BCF = 1.233e+004) log Kow used: 6.22 (estimated) Volatilization from Water: Henry LC: 4.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.776E+005 hours (1.157E+004 days) Half-Life from Model Lake : 3.028E+006 hours (1.262E+005 days) Removal In Wastewater Treatment: Total removal: 92.90 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.12 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 0.0281 10.9 1000 Water 2.07 1.44e+003 1000 Soil 44.1 2.88e+003 1000 Sediment 53.8 1.3e+004 0 Persistence Time: 5.07e+003 hr
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