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Methyl 3-({[4-(phenoxymethyl)benzoyl]oxy}methyl)benzoate
COC(=O)c1cccc(c1)COC(=O)c2ccc(cc2)COc3ccccc3
InChI=1S/C23H20O5/c1-26-22(24)20-7-5-6-18(14-20)16-28-23(25)19-12-10-17(11-13-19)15-27-21-8-3-2-4-9-21/h2-14H,15-16H2,1H3
WPDJIVSPQIMFLP-UHFFFAOYSA-N
CSID:1084896, http://www.chemspider.com/Chemical-Structure.1084896.html (accessed 18:25, May 16, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.44 (Adapted Stein & Brown method) Melting Pt (deg C): 156.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-008 (Modified Grain method) Subcooled liquid VP: 2.7E-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): 0.1678 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.09177 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.62E-011 atm-m3/mole Group Method: 8.29E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.630E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -8.453 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1767 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6117 (weeks-months) Biowin4 (Primary Survey Model) : 3.8446 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4709 Biowin6 (MITI Non-Linear Model): 0.3114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2412 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): 3.6E-005 Pa (2.7E-007 mm Hg) Log Koa (Koawin est ): 13.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0833 Octanol/air (Koa) model: 10.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.751 Mackay model : 0.87 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.5513 E-12 cm3/molecule-sec Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.068 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.184E+004 Log Koc: 4.622 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.259E-001 L/mol-sec Kb Half-Life at pH 8: 35.514 days Kb Half-Life at pH 7: 355.137 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.273 (BCF = 1876) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 8.29E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.37E+008 hours (5.709E+006 days) Half-Life from Model Lake : 1.495E+009 hours (6.228E+007 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.000223 8.14 1000 Water 7.32 900 1000 Soil 69.1 1.8e+003 1000 Sediment 23.6 8.1e+003 0 Persistence Time: 2.38e+003 hr
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