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3-Acetyl-6-nitro-4-phenyl-2(1H)-quinolinone
CC(=O)c1c(c2cc(ccc2[nH]c1=O)[N+](=O)[O-])c3ccccc3
InChI=1S/C17H12N2O4/c1-10(20)15-16(11-5-3-2-4-6-11)13-9-12(19(22)23)7-8-14(13)18-17(15)21/h2-9H,1H3,(H,18,21)
GVEFQSYZTXFZIC-UHFFFAOYSA-N
CSID:591330, http://www.chemspider.com/Chemical-Structure.591330.html (accessed 02:01, May 18, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.13 (Adapted Stein & Brown method) Melting Pt (deg C): 220.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.19E-011 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 20 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.302 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.95E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.661E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -14.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6408 Biowin2 (Non-Linear Model) : 0.5398 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2936 (weeks-months) Biowin4 (Primary Survey Model) : 3.4827 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0821 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9626 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): 1.35E-006 Pa (1.01E-008 mm Hg) Log Koa (Koawin est ): 17.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23 Octanol/air (Koa) model: 6.82E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.5975 E-12 cm3/molecule-sec Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.086 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.040001 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.254 Min Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 993.8 Log Koc: 2.997 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 = 1.419 (BCF = 26.21) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 4.95E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.077E+013 hours (8.653E+011 days) Half-Life from Model Lake : 2.266E+014 hours (9.44E+012 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 5.04e-008 0.379 1000 Water 14.1 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.187 8.1e+003 0 Persistence Time: 1.73e+003 hr
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