Try beta.chemspider
Methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}propanoate
CC(C(=O)OC)Oc1ccc2c(c1)occ(c2=O)c3ccc4c(c3)OCCO4
InChI=1S/C21H18O7/c1-12(21(23)24-2)28-14-4-5-15-18(10-14)27-11-16(20(15)22)13-3-6-17-19(9-13)26-8-7-25-17/h3-6,9-12H,7-8H2,1-2H3
SRMAWBNJPJCWAY-UHFFFAOYSA-N
CSID:2191029, http://www.chemspider.com/Chemical-Structure.2191029.html (accessed 01:08, May 4, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.57 (Adapted Stein & Brown method) Melting Pt (deg C): 211.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-010 (Modified Grain method) Subcooled liquid VP: 3.35E-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): 3.337 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3012 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 : 7.38E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.337E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -11.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2742 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2394 (months ) Biowin4 (Primary Survey Model) : 3.8113 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8621 Biowin6 (MITI Non-Linear Model): 0.7719 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1170 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): 4.47E-006 Pa (3.35E-008 mm Hg) Log Koa (Koawin est ): 15.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.672 Octanol/air (Koa) model: 324 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 248.4840 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.517 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): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9822 Log Koc: 3.992 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 = 1.229 (BCF = 16.96) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 7.38E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.551E+010 hours (6.464E+008 days) Half-Life from Model Lake : 1.692E+011 hours (7.051E+009 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 1.33e-005 0.741 1000 Water 9.03 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1 1.3e+004 0 Persistence Time: 2.85e+003 hr
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