Try beta.chemspider
N-[2-(3,4-Diethoxyphenyl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CCOc1ccc(cc1OCC)CCNC(=O)c2cc3ccccc3oc2=O
InChI=1S/C22H23NO5/c1-3-26-19-10-9-15(13-20(19)27-4-2)11-12-23-21(24)17-14-16-7-5-6-8-18(16)28-22(17)25/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,24)
HZDFZQGZGNKKNH-UHFFFAOYSA-N
CSID:526796, http://www.chemspider.com/Chemical-Structure.526796.html (accessed 15:50, Apr 23, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.85 (Adapted Stein & Brown method) Melting Pt (deg C): 251.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.11E-013 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 14.21 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3328 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.64E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.511E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -13.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2688 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2512 (weeks-months) Biowin4 (Primary Survey Model) : 3.8175 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5953 Biowin6 (MITI Non-Linear Model): 0.3927 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1484 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): 2.75E-008 Pa (2.06E-010 mm Hg) Log Koa (Koawin est ): 16.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 109 Octanol/air (Koa) model: 4.61E+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 = 82.4627 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.556 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 2.156E+004 Log Koc: 4.334 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 = 1.507 (BCF = 32.15) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 9.64E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.186E+012 hours (4.942E+010 days) Half-Life from Model Lake : 1.294E+013 hours (5.392E+011 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 5.48e-005 2.52 1000 Water 13.4 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.23 8.1e+003 0 Persistence Time: 1.75e+003 hr
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