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4-Ethyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate
CCc1cc(=O)oc2c1ccc(c2)OC(=O)c3cc(c(c(c3)OC)OC)OC
InChI=1S/C21H20O7/c1-5-12-10-19(22)28-16-11-14(6-7-15(12)16)27-21(23)13-8-17(24-2)20(26-4)18(9-13)25-3/h6-11H,5H2,1-4H3
OLEAKGNRTHATMC-UHFFFAOYSA-N
CSID:1081301, http://www.chemspider.com/Chemical-Structure.1081301.html (accessed 18:07, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.23 (Adapted Stein & Brown method) Melting Pt (deg C): 218.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-010 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 2.199 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49423 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.13E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.484E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -9.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3086 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4558 (weeks-months) Biowin4 (Primary Survey Model) : 3.9824 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9401 Biowin6 (MITI Non-Linear Model): 0.8062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8709 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): 1.69E-006 Pa (1.27E-008 mm Hg) Log Koa (Koawin est ): 13.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77 Octanol/air (Koa) model: 5.19 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.4238 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.048 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7882 Log Koc: 3.897 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 = 2.221 (BCF = 166.5) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 7.13E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.61E+008 hours (6.708E+006 days) Half-Life from Model Lake : 1.756E+009 hours (7.318E+007 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.00472 1.03 1000 Water 11.9 900 1000 Soil 86.4 1.8e+003 1000 Sediment 1.71 8.1e+003 0 Persistence Time: 1.73e+003 hr
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