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1-Ethyl-3-nitro-4-(4-phenyl-1-piperazinyl)-2(1H)-quinolinone
CCn1c2ccccc2c(c(c1=O)[N+](=O)[O-])N3CCN(CC3)c4ccccc4
InChI=1S/C21H22N4O3/c1-2-24-18-11-7-6-10-17(18)19(20(21(24)26)25(27)28)23-14-12-22(13-15-23)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3
JHZGTNPXCPXYOZ-UHFFFAOYSA-N
CSID:4419674, http://www.chemspider.com/Chemical-Structure.4419674.html (accessed 23:26, Apr 25, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.89 (Adapted Stein & Brown method) Melting Pt (deg C): 233.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-011 (Modified Grain method) Subcooled liquid VP: 2.09E-009 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): 6.835 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 600.24 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 : 1.60E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.742E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -15.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4951 Biowin2 (Non-Linear Model) : 0.0894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8211 (months ) Biowin4 (Primary Survey Model) : 2.9361 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2540 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0558 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): 2.79E-007 Pa (2.09E-009 mm Hg) Log Koa (Koawin est ): 17.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.8 Octanol/air (Koa) model: 2.37E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 275.7110 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.932 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.210000 E-17 cm3/molecule-sec Half-Life = 5.457 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.884E+004 Log Koc: 4.897 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 = 1.459 (BCF = 28.76) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 1.6E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.118E+013 hours (2.966E+012 days) Half-Life from Model Lake : 7.766E+014 hours (3.236E+013 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 5.56e-008 0.924 1000 Water 11.9 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 0.188 1.3e+004 0 Persistence Time: 2.58e+003 hr
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