Try beta.chemspider
2-{[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}acetamide
CCc1cc2c(cc1OCC(=O)N)occ(c2=O)c3ccc4c(c3)OCCO4
InChI=1S/C21H19NO6/c1-2-12-7-14-18(9-17(12)28-11-20(22)23)27-10-15(21(14)24)13-3-4-16-19(8-13)26-6-5-25-16/h3-4,7-10H,2,5-6,11H2,1H3,(H2,22,23)
NLOMMZFTAJIDOU-UHFFFAOYSA-N
CSID:1094555, http://www.chemspider.com/Chemical-Structure.1094555.html (accessed 18:18, May 21, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.82 (Adapted Stein & Brown method) Melting Pt (deg C): 246.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-012 (Modified Grain method) Subcooled liquid VP: 3.75E-010 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): 119.3 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 616.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.226E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -13.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4067 Biowin2 (Non-Linear Model) : 0.1241 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0712 (months ) Biowin4 (Primary Survey Model) : 3.5469 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2901 Biowin6 (MITI Non-Linear Model): 0.0398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1825 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): 5E-008 Pa (3.75E-010 mm Hg) Log Koa (Koawin est ): 15.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 60 Octanol/air (Koa) model: 1.26E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 480.7366 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.019 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 55.49 Log Koc: 1.744 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 = -0.166 (BCF = 0.6827) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 2.88E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.97E+012 hours (1.654E+011 days) Half-Life from Model Lake : 4.331E+013 hours (1.805E+012 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 9.06e-006 0.478 1000 Water 28.2 1.44e+003 1000 Soil 71.7 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.69e+003 hr
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