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6-Nitro-2-(3-nitrophenyl)-4H-chromen-4-one
c1cc(cc(c1)[N+](=O)[O-])c2cc(=O)c3cc(ccc3o2)[N+](=O)[O-]
InChI=1S/C15H8N2O6/c18-13-8-15(9-2-1-3-10(6-9)16(19)20)23-14-5-4-11(17(21)22)7-12(13)14/h1-8H
CNVQMRWAJHEFGZ-UHFFFAOYSA-N
CSID:113293, http://www.chemspider.com/Chemical-Structure.113293.html (accessed 09:55, Apr 24, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.22 (Adapted Stein & Brown method) Melting Pt (deg C): 199.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-009 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 8.767 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.74991 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 : 5.62E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.935E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -10.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.779 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1276 Biowin2 (Non-Linear Model) : 0.0095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0894 (months ) Biowin4 (Primary Survey Model) : 3.2354 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2153 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5475 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): 1.93E-005 Pa (1.45E-007 mm Hg) Log Koa (Koawin est ): 13.779 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.155 Octanol/air (Koa) model: 14.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.849 Mackay model : 0.925 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0941 E-12 cm3/molecule-sec Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.878 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): 0.887 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1962 Log Koc: 3.293 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 = 0.880 (BCF = 7.594) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 5.62E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.841E+009 hours (7.67E+007 days) Half-Life from Model Lake : 2.008E+010 hours (8.368E+008 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 2.54e-005 1.96 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.355 1.3e+004 0 Persistence Time: 2.73e+003 hr
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