Try beta.chemspider
5-[(1,3-Benzodioxol-5-yloxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-furamide
c1cc2c(cc1NC(=O)c3ccc(o3)COc4ccc5c(c4)OCO5)OCCO2
InChI=1S/C21H17NO7/c23-21(22-13-1-4-16-19(9-13)25-8-7-24-16)18-6-3-15(29-18)11-26-14-2-5-17-20(10-14)28-12-27-17/h1-6,9-10H,7-8,11-12H2,(H,22,23)
DXZRIYWFTWGVGC-UHFFFAOYSA-N
CSID:3956652, http://www.chemspider.com/Chemical-Structure.3956652.html (accessed 10:44, Jun 3, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.21 (Adapted Stein & Brown method) Melting Pt (deg C): 243.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-012 (Modified Grain method) Subcooled liquid VP: 5.24E-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): 156.2 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 117.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.394E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -13.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0088 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1290 (months ) Biowin4 (Primary Survey Model) : 3.6078 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1206 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2126 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): 6.99E-008 Pa (5.24E-010 mm Hg) Log Koa (Koawin est ): 14.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 42.9 Octanol/air (Koa) model: 115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 534.6711 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.403 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.425000 E-17 cm3/molecule-sec Half-Life = 0.136 Days (at 7E11 mol/cm3) Half-Life = 3.265 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 : 10 Log Koc: 1.000 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 = 0.491 (BCF = 3.098) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 1.85E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.293E+011 hours (2.622E+010 days) Half-Life from Model Lake : 6.865E+012 hours (2.86E+011 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 4.58e-005 0.418 1000 Water 33.5 1.44e+003 1000 Soil 66.4 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.52e+003 hr
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