5-Nitro-7-[(4-phenyl-1-piperazinyl)methyl]-8-quinolinol
c1ccc(cc1)N2CCN(CC2)Cc3cc(c4cccnc4c3O)[N+](=O)[O-]
InChI=1S/C20H20N4O3/c25-20-15(13-18(24(26)27)17-7-4-8-21-19(17)20)14-22-9-11-23(12-10-22)16-5-2-1-3-6-16/h1-8,13,25H,9-12,14H2
RWSKCMWORGMGJE-UHFFFAOYSA-N
CSID:1050911, http://www.chemspider.com/Chemical-Structure.1050911.html (accessed 14:44, Mar 29, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.17 (Adapted Stein & Brown method) Melting Pt (deg C): 227.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-012 (Modified Grain method) Subcooled liquid VP: 4.92E-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): 190.5 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61.548 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.382E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -17.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1024 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7931 (months ) Biowin4 (Primary Survey Model) : 2.6822 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5678 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5750 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): 6.56E-008 Pa (4.92E-010 mm Hg) Log Koa (Koawin est ): 20.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 45.7 Octanol/air (Koa) model: 1.94E+008 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 = 271.3521 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.381 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.764E+005 Log Koc: 5.576 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 = 2.017 (BCF = 103.9) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 1.05E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.064E+016 hours (4.435E+014 days) Half-Life from Model Lake : 1.161E+017 hours (4.838E+015 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 1.37e-009 0.946 1000 Water 9.15 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.849 1.3e+004 0 Persistence Time: 2.84e+003 hr
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