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1-Ethyl-4-[4-(4-fluorophenyl)-1-piperazinyl]-3-nitro-2(1H)-quinolinone
CCn1c2ccccc2c(c(c1=O)[N+](=O)[O-])N3CCN(CC3)c4ccc(cc4)F
InChI=1S/C21H21FN4O3/c1-2-25-18-6-4-3-5-17(18)19(20(21(25)27)26(28)29)24-13-11-23(12-14-24)16-9-7-15(22)8-10-16/h3-10H,2,11-14H2,1H3
VMBLWTBXJWMJCJ-UHFFFAOYSA-N
CSID:3042118, http://www.chemspider.com/Chemical-Structure.3042118.html (accessed 12:31, Apr 24, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.22 (Adapted Stein & Brown method) Melting Pt (deg C): 231.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-011 (Modified Grain method) Subcooled liquid VP: 2.45E-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): 3.571 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 546.09 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 : 1.86E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.133E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -15.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4515 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3524 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9187 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2984 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1786 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): 3.27E-007 Pa (2.45E-009 mm Hg) Log Koa (Koawin est ): 18.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18 Octanol/air (Koa) model: 3.23E+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 = 178.6238 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.719 Hrs 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 : 8.49E+004 Log Koc: 4.929 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 = 1.613 (BCF = 41.03) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 1.86E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.267E+013 hours (2.611E+012 days) Half-Life from Model Lake : 6.837E+014 hours (2.849E+013 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 2.17e-008 1.42 1000 Water 6.84 4.32e+003 1000 Soil 93 8.64e+003 1000 Sediment 0.193 3.89e+004 0 Persistence Time: 6.49e+003 hr
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