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4-[4-(2-Methyl-2-propen-1-yl)-1-piperazinyl]-3-nitro-1-phenyl-2(1H)-quinolinone
CC(=C)CN1CCN(CC1)c2c3ccccc3n(c(=O)c2[N+](=O)[O-])c4ccccc4
InChI=1S/C23H24N4O3/c1-17(2)16-24-12-14-25(15-13-24)21-19-10-6-7-11-20(19)26(18-8-4-3-5-9-18)23(28)22(21)27(29)30/h3-11H,1,12-16H2,2H3
OKNMIXRGRSNFIX-UHFFFAOYSA-N
CSID:2193503, http://www.chemspider.com/Chemical-Structure.2193503.html (accessed 18:24, Apr 28, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.06 (Adapted Stein & Brown method) Melting Pt (deg C): 242.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-012 (Modified Grain method) Subcooled liquid VP: 6.71E-010 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): 8.225 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3634.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.941E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -15.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4827 Biowin2 (Non-Linear Model) : 0.0636 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7635 (months ) Biowin4 (Primary Survey Model) : 2.8985 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3191 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2029 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): 8.95E-008 Pa (6.71E-010 mm Hg) Log Koa (Koawin est ): 18.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 33.5 Octanol/air (Koa) model: 7.5E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 263.7983 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.193 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.410000 E-17 cm3/molecule-sec Half-Life = 0.813 Days (at 7E11 mol/cm3) Half-Life = 19.506 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.248E+005 Log Koc: 5.352 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 = 1.241 (BCF = 17.43) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 2.65E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.443E+014 hours (1.851E+013 days) Half-Life from Model Lake : 4.847E+015 hours (2.02E+014 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 3.25e-008 0.927 1000 Water 14.4 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 0.129 1.3e+004 0 Persistence Time: 2.38e+003 hr
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