Try beta.chemspider
(3,5-Dioxo-1,7-heptanediyl)bis-2-methoxy-4,1-phenylene diacetate
CC(=O)Oc1ccc(cc1OC)CCC(=O)CC(=O)CCc2ccc(c(c2)OC)OC(=O)C
InChI=1S/C25H28O8/c1-16(26)32-22-11-7-18(13-24(22)30-3)5-9-20(28)15-21(29)10-6-19-8-12-23(33-17(2)27)25(14-19)31-4/h7-8,11-14H,5-6,9-10,15H2,1-4H3
JCINEFFCWGNLKF-UHFFFAOYSA-N
CSID:9169315, http://www.chemspider.com/Chemical-Structure.9169315.html (accessed 12:30, Apr 26, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.50 (Adapted Stein & Brown method) Melting Pt (deg C): 215.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.51E-011 (Modified Grain method) Subcooled liquid VP: 5.83E-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): 0.7625 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2098 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.340E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -14.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2654 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1599 (months ) Biowin4 (Primary Survey Model) : 3.6198 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7553 Biowin6 (MITI Non-Linear Model): 0.5962 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3044 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): 7.77E-007 Pa (5.83E-009 mm Hg) Log Koa (Koawin est ): 17.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.86 Octanol/air (Koa) model: 2E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.7738 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.430 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 377.7 Log Koc: 2.577 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.135E+000 L/mol-sec Kb Half-Life at pH 8: 3.757 days Kb Half-Life at pH 7: 37.571 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.230 (BCF = 169.9) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 1.94E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.448E+012 hours (2.687E+011 days) Half-Life from Model Lake : 7.034E+013 hours (2.931E+012 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 1.98e-007 2.86 1000 Water 8.73 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.64 1.3e+004 0 Persistence Time: 2.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight