Try beta.chemspider
2,6-Bis(benzyloxy)-1,4-phenylene diacetate
CC(=O)Oc1cc(c(c(c1)OCc2ccccc2)OC(=O)C)OCc3ccccc3
InChI=1S/C24H22O6/c1-17(25)29-21-13-22(27-15-19-9-5-3-6-10-19)24(30-18(2)26)23(14-21)28-16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3
CSSMRIUJVDNLGI-UHFFFAOYSA-N
CSID:3337777, http://www.chemspider.com/Chemical-Structure.3337777.html (accessed 05:15, Jun 5, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.10 (Adapted Stein & Brown method) Melting Pt (deg C): 186.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-009 (Modified Grain method) Subcooled liquid VP: 6.91E-008 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): 0.06265 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026241 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.229E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -9.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4224 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5092 (weeks-months) Biowin4 (Primary Survey Model) : 3.8833 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5690 Biowin6 (MITI Non-Linear Model): 0.3921 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6532 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): 9.21E-006 Pa (6.91E-008 mm Hg) Log Koa (Koawin est ): 14.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.326 Octanol/air (Koa) model: 92.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.8245 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.713E+004 Log Koc: 4.434 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.493E+000 L/mol-sec Kb Half-Life at pH 8: 1.785 days Kb Half-Life at pH 7: 17.854 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.492 (BCF = 3104) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 1.78E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.631E+007 hours (2.763E+006 days) Half-Life from Model Lake : 7.234E+008 hours (3.014E+007 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 0.00147 1.28 1000 Water 5.86 900 1000 Soil 60.8 1.8e+003 1000 Sediment 33.4 8.1e+003 0 Persistence Time: 2.62e+003 hr
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