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1-Cyclopropyl-6-fluoro-7-(1-piperazinyl)-4(1H)-quinolinone
C1CC1N2C=CC(=O)C3=CC(=C(C=C32)N4CCNCC4)F
InChI=1S/C16H18FN3O/c17-13-9-12-14(10-15(13)19-7-4-18-5-8-19)20(11-1-2-11)6-3-16(12)21/h3,6,9-11,18H,1-2,4-5,7-8H2
QDYUSAJJDOBXBM-UHFFFAOYSA-N
CSID:8014578, http://www.chemspider.com/Chemical-Structure.8014578.html (accessed 05:21, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.45 (Adapted Stein & Brown method) Melting Pt (deg C): 169.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-007 (Modified Grain method) Subcooled liquid VP: 5.18E-006 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): 1351 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5783.2 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 : 1.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.618E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -11.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.741 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4491 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6496 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8917 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0157 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5468 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): 0.000691 Pa (5.18E-006 mm Hg) Log Koa (Koawin est ): 13.741 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00434 Octanol/air (Koa) model: 13.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.136 Mackay model : 0.258 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 313.1065 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.596 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 397.2 Log Koc: 2.599 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 = 0.299 (BCF = 1.992) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 1.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.105E+009 hours (3.794E+008 days) Half-Life from Model Lake : 9.933E+010 hours (4.139E+009 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 4.17e-007 0.816 1000 Water 14.2 4.32e+003 1000 Soil 85.7 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 4.29e+003 hr
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