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3-(4-Nitrophenyl)-4-oxo-4H-chromen-7-yl formate
[O-][N+](=O)c1ccc(cc1)C\3=C\Oc2cc(ccc2C/3=O)OC=O
InChI=1S/C16H9NO6/c18-9-23-12-5-6-13-15(7-12)22-8-14(16(13)19)10-1-3-11(4-2-10)17(20)21/h1-9H
MCKQWFPLPBVFKL-UHFFFAOYSA-N
CSID:10493534, http://www.chemspider.com/Chemical-Structure.10493534.html (accessed 19:13, May 21, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.38 (Adapted Stein & Brown method) Melting Pt (deg C): 191.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-009 (Modified Grain method) Subcooled liquid VP: 3.83E-007 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): 40.24 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3741 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.022E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -10.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6072 Biowin2 (Non-Linear Model) : 0.8760 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4014 (weeks-months) Biowin4 (Primary Survey Model) : 3.5742 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3190 Biowin6 (MITI Non-Linear Model): 0.0326 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1615 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): 5.11E-005 Pa (3.83E-007 mm Hg) Log Koa (Koawin est ): 12.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0587 Octanol/air (Koa) model: 0.612 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.68 Mackay model : 0.825 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.4150 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.557 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.752 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 492.3 Log Koc: 2.692 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.754E+002 L/mol-sec Kb Half-Life at pH 8: 13.196 minutes Kb Half-Life at pH 7: 2.199 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.289 (BCF = 1.945) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 2.35E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.395E+008 hours (1.831E+007 days) Half-Life from Model Lake : 4.795E+009 hours (1.998E+008 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 7.91e-005 0.782 1000 Water 17.3 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 1.6e+003 hr
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