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2-{[4-(1-Benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl]oxy}acetamide
O=C(N)COc2c(cc1OC(=O)/C=C(\c1c2)c3oc4ccccc4c3)C
InChI=1S/C20H15NO5/c1-11-6-17-13(8-16(11)24-10-19(21)22)14(9-20(23)26-17)18-7-12-4-2-3-5-15(12)25-18/h2-9H,10H2,1H3,(H2,21,22)
APOQEGZWXHFSCH-UHFFFAOYSA-N
CSID:5627482, http://www.chemspider.com/Chemical-Structure.5627482.html (accessed 12:13, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.74 (Adapted Stein & Brown method) Melting Pt (deg C): 249.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.59E-013 (Modified Grain method) Subcooled liquid VP: 2.64E-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): 92.76 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.587 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.752E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -13.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1521 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3802 (weeks-months) Biowin4 (Primary Survey Model) : 3.7867 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4930 Biowin6 (MITI Non-Linear Model): 0.2144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4692 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): 3.52E-008 Pa (2.64E-010 mm Hg) Log Koa (Koawin est ): 15.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 85.2 Octanol/air (Koa) model: 389 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 = 90.0956 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.425 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 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 : 3.243E+004 Log Koc: 4.511 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 = 0.949 (BCF = 8.888) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 2.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.138E+011 hours (2.141E+010 days) Half-Life from Model Lake : 5.605E+012 hours (2.335E+011 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.00011 0.789 1000 Water 20.7 900 1000 Soil 79.2 1.8e+003 1000 Sediment 0.0952 8.1e+003 0 Persistence Time: 1.49e+003 hr
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