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6-Ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrobenzyl)oxy]-4H-chromen-4-one
CCc1cc2c(cc1OCc3ccc(cc3)[N+](=O)[O-])oc(c(c2=O)c4nc(cs4)C)C
InChI=1S/C23H20N2O5S/c1-4-16-9-18-20(30-14(3)21(22(18)26)23-24-13(2)12-31-23)10-19(16)29-11-15-5-7-17(8-6-15)25(27)28/h5-10,12H,4,11H2,1-3H3
WADXERXHZVRRMP-UHFFFAOYSA-N
CSID:1666209, http://www.chemspider.com/Chemical-Structure.1666209.html (accessed 08:51, May 5, 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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.91 (Adapted Stein & Brown method) Melting Pt (deg C): 249.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.81E-013 (Modified Grain method) Subcooled liquid VP: 2.46E-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): 0.003412 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010103 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 : 1.23E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.483E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -13.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.549 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6147 Biowin2 (Non-Linear Model) : 0.3775 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7766 (months ) Biowin4 (Primary Survey Model) : 3.1046 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2774 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7419 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): 3.28E-008 Pa (2.46E-010 mm Hg) Log Koa (Koawin est ): 19.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 91.5 Octanol/air (Koa) model: 8.69E+006 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 = 245.5707 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.523 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 126.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 13.097 Min 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 : 1.138E+005 Log Koc: 5.056 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 = 3.271 (BCF = 1865) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 1.23E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.945E+011 hours (4.144E+010 days) Half-Life from Model Lake : 1.085E+013 hours (4.52E+011 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 1.81e-005 0.181 1000 Water 1.91 1.44e+003 1000 Soil 47 2.88e+003 1000 Sediment 51.1 1.3e+004 0 Persistence Time: 5.57e+003 hr
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