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Methyl 4-{[4-(1-acetoxypropyl)-2-methoxyphenoxy]methyl}benzoate
CCC(c1ccc(c(c1)OC)OCc2ccc(cc2)C(=O)OC)OC(=O)C
InChI=1S/C21H24O6/c1-5-18(27-14(2)22)17-10-11-19(20(12-17)24-3)26-13-15-6-8-16(9-7-15)21(23)25-4/h6-12,18H,5,13H2,1-4H3
XICTVIAXPGBATC-UHFFFAOYSA-N
CSID:2199428, http://www.chemspider.com/Chemical-Structure.2199428.html (accessed 22:52, Jun 15, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.76 (Adapted Stein & Brown method) Melting Pt (deg C): 131.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-007 (Modified Grain method) Subcooled liquid VP: 1.74E-006 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): 1.225 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35815 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.54E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.920E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -8.731 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1824 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5403 (weeks-months) Biowin4 (Primary Survey Model) : 3.9226 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7253 Biowin6 (MITI Non-Linear Model): 0.6896 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6013 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): 0.000232 Pa (1.74E-006 mm Hg) Log Koa (Koawin est ): 12.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0129 Octanol/air (Koa) model: 2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.318 Mackay model : 0.508 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.6080 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.228 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.413 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4164 Log Koc: 3.620 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.177E-001 L/mol-sec Kb Half-Life at pH 8: 68.150 days Kb Half-Life at pH 7: 1.866 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.517 (BCF = 328.7) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 4.54E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.489E+007 hours (1.037E+006 days) Half-Life from Model Lake : 2.715E+008 hours (1.131E+007 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 0.000494 4.46 1000 Water 10.7 900 1000 Soil 85.5 1.8e+003 1000 Sediment 3.84 8.1e+003 0 Persistence Time: 1.91e+003 hr
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