Try beta.chemspider
1,2-Ethanediyl bis[3-(4-methoxyphenyl)acrylate]
COc1ccc(cc1)C=CC(=O)OCCOC(=O)C=Cc2ccc(cc2)OC
InChI=1S/C22H22O6/c1-25-19-9-3-17(4-10-19)7-13-21(23)27-15-16-28-22(24)14-8-18-5-11-20(26-2)12-6-18/h3-14H,15-16H2,1-2H3
IMOSGDDWXALCOH-UHFFFAOYSA-N
CSID:201235, http://www.chemspider.com/Chemical-Structure.201235.html (accessed 05:49, Jun 1, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.51 (Adapted Stein & Brown method) Melting Pt (deg C): 141.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-008 (Modified Grain method) Subcooled liquid VP: 4.02E-007 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): 0.5274 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22776 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-012 atm-m3/mole Group Method: 1.86E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.566E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -10.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1777 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5183 (weeks-months) Biowin4 (Primary Survey Model) : 3.9082 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8425 Biowin6 (MITI Non-Linear Model): 0.7304 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3711 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): 5.36E-005 Pa (4.02E-007 mm Hg) Log Koa (Koawin est ): 14.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.056 Octanol/air (Koa) model: 188 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.669 Mackay model : 0.817 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.2497 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 90.5697 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.506 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.417 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8937 Log Koc: 3.951 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.935E-002 L/mol-sec Kb Half-Life at pH 8: 162.537 days Kb Half-Life at pH 7: 4.450 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.791 (BCF = 618.7) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 1.86E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.156E+008 hours (2.565E+007 days) Half-Life from Model Lake : 6.715E+009 hours (2.798E+008 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 4.28e-005 2.45 1000 Water 9.93 900 1000 Soil 82.1 1.8e+003 1000 Sediment 7.97 8.1e+003 0 Persistence Time: 2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight