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7-(Diethylamino)-2-oxo-N-phenyl-2H-chromene-3-carboxamide
CCN(CC)c1ccc2cc(c(=O)oc2c1)C(=O)Nc3ccccc3
InChI=1S/C20H20N2O3/c1-3-22(4-2)16-11-10-14-12-17(20(24)25-18(14)13-16)19(23)21-15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3,(H,21,23)
ISMFAIDKRMYKSY-UHFFFAOYSA-N
CSID:653716, http://www.chemspider.com/Chemical-Structure.653716.html (accessed 11:55, Aug 4, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.82 (Adapted Stein & Brown method) Melting Pt (deg C): 234.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.72E-012 (Modified Grain method) Subcooled liquid VP: 1.76E-009 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): 20.67 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.081E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -12.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8946 Biowin2 (Non-Linear Model) : 0.9898 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3090 (weeks-months) Biowin4 (Primary Survey Model) : 3.5137 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2685 Biowin6 (MITI Non-Linear Model): 0.0570 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3607 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): 2.35E-007 Pa (1.76E-009 mm Hg) Log Koa (Koawin est ): 15.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.8 Octanol/air (Koa) model: 583 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.1121 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8339 Log Koc: 3.921 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 = 1.607 (BCF = 40.45) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 1.03E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.043E+011 hours (4.344E+009 days) Half-Life from Model Lake : 1.137E+012 hours (4.739E+010 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 6.2e-005 1.1 1000 Water 12.8 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.293 8.1e+003 0 Persistence Time: 1.78e+003 hr
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