Try beta.chemspider
Methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl]oxy}propanoate
CCCc1cc2c(cc1OC(C)C(=O)OC)occ(c2=O)c3ccc4c(c3)OCCO4
InChI=1S/C24H24O7/c1-4-5-16-10-17-21(12-20(16)31-14(2)24(26)27-3)30-13-18(23(17)25)15-6-7-19-22(11-15)29-9-8-28-19/h6-7,10-14H,4-5,8-9H2,1-3H3
QXQKHJXHGYMXRY-UHFFFAOYSA-N
CSID:2979775, http://www.chemspider.com/Chemical-Structure.2979775.html (accessed 21:40, Jun 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.96 (Adapted Stein & Brown method) Melting Pt (deg C): 225.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05E-011 (Modified Grain method) Subcooled liquid VP: 5.67E-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): 1.377 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2953 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 : 7.96E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.643E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -9.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.228 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3503 Biowin2 (Non-Linear Model) : 0.2356 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1705 (months ) Biowin4 (Primary Survey Model) : 3.5083 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3292 Biowin6 (MITI Non-Linear Model): 0.0509 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7678 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): 7.56E-007 Pa (5.67E-009 mm Hg) Log Koa (Koawin est ): 13.228 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.97 Octanol/air (Koa) model: 4.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 479.8806 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.048 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.060000 E-17 cm3/molecule-sec Half-Life = 0.189 Days (at 7E11 mol/cm3) Half-Life = 4.539 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 103.9 Log Koc: 2.017 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.266E-001 L/mol-sec Kb Half-Life at pH 8: 63.341 days Kb Half-Life at pH 7: 1.734 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.341 (BCF = 21.91) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 7.96E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.515E+008 hours (6.314E+006 days) Half-Life from Model Lake : 1.653E+009 hours (6.888E+007 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 0.00535 0.479 1000 Water 10.8 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 1.7 1.3e+004 0 Persistence Time: 2.22e+003 hr
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