Try beta.chemspider
3-(3-Methoxyphenoxy)-4-oxo-4H-chromen-7-yl 3,4-dimethoxybenzoate
COc1cccc(c1)Oc2coc3cc(ccc3c2=O)OC(=O)c4ccc(c(c4)OC)OC
InChI=1S/C25H20O8/c1-28-16-5-4-6-17(12-16)32-23-14-31-21-13-18(8-9-19(21)24(23)26)33-25(27)15-7-10-20(29-2)22(11-15)30-3/h4-14H,1-3H3
BOSCTRKHKBESOC-UHFFFAOYSA-N
CSID:1389143, http://www.chemspider.com/Chemical-Structure.1389143.html (accessed 01:47, Jul 8, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.79 (Adapted Stein & Brown method) Melting Pt (deg C): 242.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-012 (Modified Grain method) Subcooled liquid VP: 6.05E-010 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): 0.8342 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020722 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.67E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.874E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -11.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3746 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0353 (months ) Biowin4 (Primary Survey Model) : 3.7931 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9053 Biowin6 (MITI Non-Linear Model): 0.6816 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2396 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): 8.07E-008 Pa (6.05E-010 mm Hg) Log Koa (Koawin est ): 15.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.2 Octanol/air (Koa) model: 410 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.9038 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.375000 E-17 cm3/molecule-sec Half-Life = 0.262 Days (at 7E11 mol/cm3) Half-Life = 6.287 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.979E+005 Log Koc: 5.296 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.180E+000 L/mol-sec Kb Half-Life at pH 8: 1.919 days Kb Half-Life at pH 7: 19.190 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.401 (BCF = 25.18) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 9.67E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.282E+010 hours (5.342E+008 days) Half-Life from Model Lake : 1.399E+011 hours (5.828E+009 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.938 1000 Water 8.92 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.71 1.3e+004 0 Persistence Time: 2.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight