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8-[(4-Benzyl-1-piperazinyl)carbonyl]-3-nitro-1,10-phenanthrolin-4(1H)-one
[O-][N+](=O)C=3C(=O)c2ccc1cc(cnc1c2NC=3)C(=O)N5CCN(Cc4ccccc4)CC5
InChI=1S/C24H21N5O4/c30-23-19-7-6-17-12-18(13-25-21(17)22(19)26-14-20(23)29(32)33)24(31)28-10-8-27(9-11-28)15-16-4-2-1-3-5-16/h1-7,12-14H,8-11,15H2,(H,26,30)
HPDVDDAVQSIBPH-UHFFFAOYSA-N
CSID:8086923, http://www.chemspider.com/Chemical-Structure.8086923.html (accessed 13:34, Apr 23, 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) = 0.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.80 (Adapted Stein & Brown method) Melting Pt (deg C): 276.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-014 (Modified Grain method) Subcooled liquid VP: 7.99E-012 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): 21.52 log Kow used: 0.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96466 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.633E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.21 (KowWin est) Log Kaw used: -24.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6755 Biowin2 (Non-Linear Model) : 0.1190 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7200 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1326 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3485 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5380 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): 1.07E-009 Pa (7.99E-012 mm Hg) Log Koa (Koawin est ): 25.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.82E+003 Octanol/air (Koa) model: 2.45E+012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.8123 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.641 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4.217500 E-17 cm3/molecule-sec Half-Life = 0.272 Days (at 7E11 mol/cm3) Half-Life = 6.521 Hrs 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 : 9.316E+004 Log Koc: 4.969 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 = 0.500 (BCF = 3.162) log Kow used: 0.21 (estimated) Volatilization from Water: Henry LC: 3.97E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.106E+023 hours (1.294E+022 days) Half-Life from Model Lake : 3.388E+024 hours (1.412E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.69e-015 0.858 1000 Water 52.7 4.32e+003 1000 Soil 47.2 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.54e+003 hr
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