Try beta.chemspider
N-[2-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-1-benzofuran-3-yl]-2-furamide
c1ccc2c(c1)c(c(o2)C(=O)c3ccc4c(c3)OCCO4)NC(=O)c5ccco5
InChI=1S/C22H15NO6/c24-20(13-7-8-16-18(12-13)28-11-10-27-16)21-19(14-4-1-2-5-15(14)29-21)23-22(25)17-6-3-9-26-17/h1-9,12H,10-11H2,(H,23,25)
VBFZIWLDDBCUNY-UHFFFAOYSA-N
CSID:7015673, http://www.chemspider.com/Chemical-Structure.7015673.html (accessed 10:55, Apr 24, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.17 (Adapted Stein & Brown method) Melting Pt (deg C): 250.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.47E-013 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 130.5 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 504.48 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 : 3.46E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.933E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -13.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0844 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2447 (months ) Biowin4 (Primary Survey Model) : 3.4497 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0834 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7668 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): 2.87E-008 Pa (2.15E-010 mm Hg) Log Koa (Koawin est ): 15.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 105 Octanol/air (Koa) model: 830 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 = 275.4937 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.954 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 959.9 Log Koc: 2.982 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 = -0.245 (BCF = 0.5687) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 3.46E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.339E+012 hours (1.391E+011 days) Half-Life from Model Lake : 3.643E+013 hours (1.518E+012 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 2.05e-005 0.792 1000 Water 30.5 1.44e+003 1000 Soil 69.4 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.61e+003 hr
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