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2-{[3-(4-Methylphenyl)-3-oxo-1-propen-1-yl]amino}-4-nitrophenolate
[O-]c2ccc(cc2NC=CC(=O)c1ccc(cc1)C)[N+]([O-])=O
InChI=1S/C16H14N2O4/c1-11-2-4-12(5-3-11)15(19)8-9-17-14-10-13(18(21)22)6-7-16(14)20/h2-10,17,20H,1H3/p-1
ZKEFCLXWSUPVOL-UHFFFAOYSA-M
CSID:5364880, http://www.chemspider.com/Chemical-Structure.5364880.html (accessed 00:41, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.51 (Adapted Stein & Brown method) Melting Pt (deg C): 191.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-009 (Modified Grain method) Subcooled liquid VP: 5.79E-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): 23.1 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.678 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.78E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.750E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -13.944 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2441 Biowin2 (Non-Linear Model) : 0.0099 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1945 (months ) Biowin4 (Primary Survey Model) : 3.1495 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2273 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1538 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): 7.72E-006 Pa (5.79E-008 mm Hg) Log Koa (Koawin est ): 17.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.389 Octanol/air (Koa) model: 3.42E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.969 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.5843 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 25.1803 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.442 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.097 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2567 Log Koc: 3.409 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 = 0.926 (BCF = 8.439) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 2.78E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.637E+012 hours (1.516E+011 days) Half-Life from Model Lake : 3.968E+013 hours (1.653E+012 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 2.83e-008 10.5 1000 Water 9.93 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.403 1.3e+004 0 Persistence Time: 2.75e+003 hr
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