Try beta.chemspider
Isopropyl {[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate
CC(C)OC(=O)COc1ccc2c(c1)occ(c2=O)c3ccccc3OC
InChI=1S/C21H20O6/c1-13(2)27-20(22)12-25-14-8-9-16-19(10-14)26-11-17(21(16)23)15-6-4-5-7-18(15)24-3/h4-11,13H,12H2,1-3H3
PDTYPEPORBIWLJ-UHFFFAOYSA-N
CSID:999813, http://www.chemspider.com/Chemical-Structure.999813.html (accessed 15:20, Jul 27, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.75 (Adapted Stein & Brown method) Melting Pt (deg C): 198.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-009 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 1.454 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18715 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 : 3.75E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.601E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -9.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.934 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1489 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3284 (weeks-months) Biowin4 (Primary Survey Model) : 3.7543 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7270 Biowin6 (MITI Non-Linear Model): 0.5977 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0300 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): 1.77E-005 Pa (1.33E-007 mm Hg) Log Koa (Koawin est ): 13.934 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.169 Octanol/air (Koa) model: 21.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.859 Mackay model : 0.931 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.4494 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.543 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4873 Log Koc: 3.688 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.161E+000 L/mol-sec Kb Half-Life at pH 8: 2.538 days Kb Half-Life at pH 7: 25.379 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.632 (BCF = 42.83) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 3.75E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.997E+008 hours (1.249E+007 days) Half-Life from Model Lake : 3.269E+009 hours (1.362E+008 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.00026 0.768 1000 Water 10.8 900 1000 Soil 85.8 1.8e+003 1000 Sediment 3.38 8.1e+003 0 Persistence Time: 1.89e+003 hr
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