Try beta.chemspider
Methyl {[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetate
COc1ccc(cc1)c2cc(=O)oc3c2ccc(c3)OCC(=O)OC
InChI=1S/C19H16O6/c1-22-13-5-3-12(4-6-13)16-10-18(20)25-17-9-14(7-8-15(16)17)24-11-19(21)23-2/h3-10H,11H2,1-2H3
RZEQHPIKEFZQEZ-UHFFFAOYSA-N
CSID:770638, http://www.chemspider.com/Chemical-Structure.770638.html (accessed 20:16, May 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.98 (Adapted Stein & Brown method) Melting Pt (deg C): 190.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-009 (Modified Grain method) Subcooled liquid VP: 9.85E-008 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): 97.97 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7961 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.365E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -9.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1977 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6113 (weeks-months) Biowin4 (Primary Survey Model) : 3.9689 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8915 Biowin6 (MITI Non-Linear Model): 0.8287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6611 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): 1.31E-005 Pa (9.85E-008 mm Hg) Log Koa (Koawin est ): 11.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.228 Octanol/air (Koa) model: 0.0494 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.892 Mackay model : 0.948 Octanol/air (Koa) model: 0.798 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.2962 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.728 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1424 Log Koc: 3.154 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.976 (BCF = 9.469) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 1.84E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.87E+007 hours (2.446E+006 days) Half-Life from Model Lake : 6.404E+008 hours (2.668E+007 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 0.00197 0.83 1000 Water 20.3 900 1000 Soil 79.6 1.8e+003 1000 Sediment 0.0991 8.1e+003 0 Persistence Time: 1.46e+003 hr
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