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2-Methyl-2-propanyl {[4-(1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl]oxy}acetate
O=C(OC(C)(C)C)COc2ccc1OC(=O)/C=C(\c1c2)c3oc4ccccc4c3
InChI=1S/C23H20O6/c1-23(2,3)29-22(25)13-26-15-8-9-19-16(11-15)17(12-21(24)28-19)20-10-14-6-4-5-7-18(14)27-20/h4-12H,13H2,1-3H3
OFLRIZGWCCBHBW-UHFFFAOYSA-N
CSID:5627476, http://www.chemspider.com/Chemical-Structure.5627476.html (accessed 20:35, Apr 23, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.88 (Adapted Stein & Brown method) Melting Pt (deg C): 223.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-011 (Modified Grain method) Subcooled liquid VP: 6.8E-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): 3.856 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1961 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.775E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -6.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3778 Biowin2 (Non-Linear Model) : 0.6089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3916 (weeks-months) Biowin4 (Primary Survey Model) : 3.5763 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4178 Biowin6 (MITI Non-Linear Model): 0.0820 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3957 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): 9.07E-007 Pa (6.8E-009 mm Hg) Log Koa (Koawin est ): 10.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.31 Octanol/air (Koa) model: 0.00432 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.257 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.0523 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.797 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.770000 E-17 cm3/molecule-sec Half-Life = 0.083 Days (at 7E11 mol/cm3) Half-Life = 1.997 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7116 Log Koc: 3.852 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 = 1.957 (BCF = 90.58) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 3.92E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.959E+005 hours (1.233E+004 days) Half-Life from Model Lake : 3.228E+006 hours (1.345E+005 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.0273 0.633 1000 Water 17.9 900 1000 Soil 80.9 1.8e+003 1000 Sediment 1.16 8.1e+003 0 Persistence Time: 1.07e+003 hr
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