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1-Acetoxy-3-[2-(2-acetoxypropyl)phenoxy]-2-propanyl acetate
CC(Cc1ccccc1OCC(COC(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C18H24O7/c1-12(24-14(3)20)9-16-7-5-6-8-18(16)23-11-17(25-15(4)21)10-22-13(2)19/h5-8,12,17H,9-11H2,1-4H3
OUGIXDAAJGZKRM-UHFFFAOYSA-N
CSID:516944, http://www.chemspider.com/Chemical-Structure.516944.html (accessed 04:08, Jul 6, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.55 (Adapted Stein & Brown method) Melting Pt (deg C): 58.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.14E-006 (Modified Grain method) Subcooled liquid VP: 1.86E-005 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): 14.59 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.126 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-011 atm-m3/mole Group Method: 2.74E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.905E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -9.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2889 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7081 (weeks-months) Biowin4 (Primary Survey Model) : 4.0348 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8665 Biowin6 (MITI Non-Linear Model): 0.8916 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4281 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): 0.00248 Pa (1.86E-005 mm Hg) Log Koa (Koawin est ): 12.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00121 Octanol/air (Koa) model: 0.469 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0419 Mackay model : 0.0882 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.0012 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.852 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4196 Log Koc: 3.623 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.636E-001 L/mol-sec Kb Half-Life at pH 8: 17.304 days Kb Half-Life at pH 7: 173.045 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.657 (BCF = 45.34) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 2.74E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.011E+008 hours (1.671E+007 days) Half-Life from Model Lake : 4.376E+009 hours (1.823E+008 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 2.19e-005 5.7 1000 Water 12.6 900 1000 Soil 87 1.8e+003 1000 Sediment 0.329 8.1e+003 0 Persistence Time: 1.79e+003 hr
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