Ethyl 5-(7-methoxy-4-oxo-6-propyl-4H-chromen-3-yl)-2-furoate
CCCc1cc2c(cc1OC)occ(c2=O)c3ccc(o3)C(=O)OCC
InChI=1S/C20H20O6/c1-4-6-12-9-13-18(10-17(12)23-3)25-11-14(19(13)21)15-7-8-16(26-15)20(22)24-5-2/h7-11H,4-6H2,1-3H3
XOAZAYJEESSFIY-UHFFFAOYSA-N
CSID:852807, http://www.chemspider.com/Chemical-Structure.852807.html (accessed 23:32, Apr 19, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.14 (Adapted Stein & Brown method) Melting Pt (deg C): 193.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.95E-009 (Modified Grain method) Subcooled liquid VP: 2.91E-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): 0.7136 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29753 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 : 3.55E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.253E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -8.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0774 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3383 (weeks-months) Biowin4 (Primary Survey Model) : 3.6260 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5873 Biowin6 (MITI Non-Linear Model): 0.3692 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2083 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): 3.88E-005 Pa (2.91E-007 mm Hg) Log Koa (Koawin est ): 13.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0773 Octanol/air (Koa) model: 6.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.736 Mackay model : 0.861 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.3712 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.545 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2960 Log Koc: 3.471 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.895E-002 L/mol-sec Kb Half-Life at pH 8: 81.074 days Kb Half-Life at pH 7: 2.220 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.976 (BCF = 94.72) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 3.55E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.113E+007 hours (1.297E+006 days) Half-Life from Model Lake : 3.396E+008 hours (1.415E+007 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.00114 0.77 1000 Water 10 900 1000 Soil 81.2 1.8e+003 1000 Sediment 8.8 8.1e+003 0 Persistence Time: 1.96e+003 hr
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