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7-[(2-Methoxy-5-nitrobenzyl)oxy]-4-phenyl-2H-chromen-2-one
COc1ccc(cc1COc2ccc3c(cc(=O)oc3c2)c4ccccc4)[N+](=O)[O-]
InChI=1S/C23H17NO6/c1-28-21-10-7-17(24(26)27)11-16(21)14-29-18-8-9-19-20(15-5-3-2-4-6-15)13-23(25)30-22(19)12-18/h2-13H,14H2,1H3
GNDWQUATAISNGY-UHFFFAOYSA-N
CSID:1120855, http://www.chemspider.com/Chemical-Structure.1120855.html (accessed 14:15, Jun 16, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.02 (Adapted Stein & Brown method) Melting Pt (deg C): 242.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-012 (Modified Grain method) Subcooled liquid VP: 6.34E-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): 0.9846 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.123 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.509E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -9.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3373 Biowin2 (Non-Linear Model) : 0.3704 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2336 (months ) Biowin4 (Primary Survey Model) : 3.4586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0999 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2116 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): 8.45E-008 Pa (6.34E-010 mm Hg) Log Koa (Koawin est ): 12.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.5 Octanol/air (Koa) model: 1.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.3510 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.770000 E-17 cm3/molecule-sec Half-Life = 0.083 Days (at 7E11 mol/cm3) Half-Life = 1.997 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.962E+004 Log Koc: 4.293 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 = 2.079 (BCF = 119.8) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 1.92E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.125E+007 hours (2.552E+006 days) Half-Life from Model Lake : 6.681E+008 hours (2.784E+007 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.0175 0.676 1000 Water 13.6 1.44e+003 1000 Soil 84.8 2.88e+003 1000 Sediment 1.55 1.3e+004 0 Persistence Time: 1.7e+003 hr
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