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[3-Methoxy-4-(propionyloxy)phenyl]methylene dipropanoate
CCC(=O)Oc1ccc(cc1OC)C(OC(=O)CC)OC(=O)CC
InChI=1S/C17H22O7/c1-5-14(18)22-12-9-8-11(10-13(12)21-4)17(23-15(19)6-2)24-16(20)7-3/h8-10,17H,5-7H2,1-4H3
FCWYDXJCEVFFOI-UHFFFAOYSA-N
CSID:209197, http://www.chemspider.com/Chemical-Structure.209197.html (accessed 01:04, Apr 30, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.94 (Adapted Stein & Brown method) Melting Pt (deg C): 75.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.06E-006 (Modified Grain method) Subcooled liquid VP: 2.4E-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): 36.07 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.843 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.61E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.948E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -8.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2409 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8139 (weeks ) Biowin4 (Primary Survey Model) : 4.1236 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0967 Biowin6 (MITI Non-Linear Model): 0.9679 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0361 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0032 Pa (2.4E-005 mm Hg) Log Koa (Koawin est ): 11.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000937 Octanol/air (Koa) model: 0.0536 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0328 Mackay model : 0.0698 Octanol/air (Koa) model: 0.811 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.6396 E-12 cm3/molecule-sec Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.875 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0513 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2797 Log Koc: 3.447 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec Kb Half-Life at pH 8: 6.144 days Kb Half-Life at pH 7: 61.436 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.378 (BCF = 23.89) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 5.61E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.92E+007 hours (7.999E+005 days) Half-Life from Model Lake : 2.094E+008 hours (8.726E+006 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 0.00104 5.75 1000 Water 17.8 360 1000 Soil 82.1 720 1000 Sediment 0.173 3.24e+003 0 Persistence Time: 763 hr
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