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Benzyl [3,5-bis(benzyloxy)phenyl]acetate
c1ccc(cc1)COc2cc(cc(c2)OCc3ccccc3)CC(=O)OCc4ccccc4
InChI=1S/C29H26O4/c30-29(33-22-25-14-8-3-9-15-25)18-26-16-27(31-20-23-10-4-1-5-11-23)19-28(17-26)32-21-24-12-6-2-7-13-24/h1-17,19H,18,20-22H2
DPQRKMLHCZALCI-UHFFFAOYSA-N
CSID:490462, http://www.chemspider.com/Chemical-Structure.490462.html (accessed 01:52, Apr 27, 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) = 7.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.25 (Adapted Stein & Brown method) Melting Pt (deg C): 234.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.42E-012 (Modified Grain method) Subcooled liquid VP: 1.71E-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): 0.0009013 log Kow used: 7.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6888e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.031E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.37 (KowWin est) Log Kaw used: -8.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4157 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2452 (months ) Biowin4 (Primary Survey Model) : 3.5444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0669 Biowin6 (MITI Non-Linear Model): 0.0330 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): 2.28E-007 Pa (1.71E-009 mm Hg) Log Koa (Koawin est ): 16.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.2 Octanol/air (Koa) model: 5.4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.1787 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.619E+006 Log Koc: 6.665 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 = 4.308 (BCF = 2.034e+004) log Kow used: 7.37 (estimated) Volatilization from Water: Henry LC: 2.61E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.698E+007 hours (1.957E+006 days) Half-Life from Model Lake : 5.125E+008 hours (2.135E+007 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.00924 1.2 1000 Water 1.41 1.44e+003 1000 Soil 33.1 2.88e+003 1000 Sediment 65.5 1.3e+004 0 Persistence Time: 4.93e+003 hr
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