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5-Nitro-2-[(2-oxo-2H-chromen-7-yl)oxy]benzonitrile
c1cc(cc2c1ccc(=O)o2)Oc3ccc(cc3C#N)[N+](=O)[O-]
InChI=1S/C16H8N2O5/c17-9-11-7-12(18(20)21)3-5-14(11)22-13-4-1-10-2-6-16(19)23-15(10)8-13/h1-8H
SQDIDYUVGVFHKX-UHFFFAOYSA-N
CSID:1564462, http://www.chemspider.com/Chemical-Structure.1564462.html (accessed 23:26, May 20, 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.40 (Adapted Stein & Brown method) Melting Pt (deg C): 209.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-010 (Modified Grain method) Subcooled liquid VP: 4.27E-008 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): 102.6 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8223 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 : 3.21E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.882E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -7.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9088 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3481 (weeks-months) Biowin4 (Primary Survey Model) : 3.5355 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2737 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3180 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): 5.69E-006 Pa (4.27E-008 mm Hg) Log Koa (Koawin est ): 9.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.527 Octanol/air (Koa) model: 0.000762 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 0.0575 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.6349 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.663 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.860000 E-17 cm3/molecule-sec Half-Life = 0.236 Days (at 7E11 mol/cm3) Half-Life = 5.659 Hrs Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 960.9 Log Koc: 2.983 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 = 0.540 (BCF = 3.464) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 3.21E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.202E+006 hours (1.334E+005 days) Half-Life from Model Lake : 3.493E+007 hours (1.456E+006 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.0401 1.07 1000 Water 35 900 1000 Soil 64.8 1.8e+003 1000 Sediment 0.0947 8.1e+003 0 Persistence Time: 883 hr
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