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8-Methoxy-5-nitro-2H-chromen-2-one
COc1ccc(c2c1oc(=O)cc2)[N+](=O)[O-]
InChI=1S/C10H7NO5/c1-15-8-4-3-7(11(13)14)6-2-5-9(12)16-10(6)8/h2-5H,1H3
KGZAGKJVFSMUBL-UHFFFAOYSA-N
CSID:230382, http://www.chemspider.com/Chemical-Structure.230382.html (accessed 11:28, 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) = 1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.47 (Adapted Stein & Brown method) Melting Pt (deg C): 137.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-006 (Modified Grain method) Subcooled liquid VP: 2.91E-005 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): 861.5 log Kow used: 1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 196.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.330E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.41 (KowWin est) Log Kaw used: -7.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6433 Biowin2 (Non-Linear Model) : 0.9756 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6229 (weeks-months) Biowin4 (Primary Survey Model) : 3.7263 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4348 Biowin6 (MITI Non-Linear Model): 0.1018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5544 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): 0.00388 Pa (2.91E-005 mm Hg) Log Koa (Koawin est ): 8.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000773 Octanol/air (Koa) model: 9.53E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0272 Mackay model : 0.0583 Octanol/air (Koa) model: 0.00756 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.9655 E-12 cm3/molecule-sec Half-Life = 0.766 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.191 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): 0.0427 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 125 Log Koc: 2.097 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 = 0.387 (BCF = 2.437) log Kow used: 1.41 (estimated) Volatilization from Water: Henry LC: 1.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.375E+005 hours (2.24E+004 days) Half-Life from Model Lake : 5.864E+006 hours (2.443E+005 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.019 7.65 1000 Water 34.9 900 1000 Soil 65 1.8e+003 1000 Sediment 0.0842 8.1e+003 0 Persistence Time: 1.13e+003 hr
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