Try beta.chemspider
N-[2-(Diethylamino)ethyl]-1-(4-fluorobenzyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CCN(CC)CCNC(=O)c1cc2cccnc2n(c1=O)Cc3ccc(cc3)F
InChI=1S/C22H25FN4O2/c1-3-26(4-2)13-12-25-21(28)19-14-17-6-5-11-24-20(17)27(22(19)29)15-16-7-9-18(23)10-8-16/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,25,28)
XKMDTELPCFPCFW-UHFFFAOYSA-N
CSID:5936862, http://www.chemspider.com/Chemical-Structure.5936862.html (accessed 06:48, May 1, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.03 (Adapted Stein & Brown method) Melting Pt (deg C): 253.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.24E-013 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 4.59 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17290 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 : 6.45E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.955E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -16.579 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.909 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1907 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3387 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3933 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1085 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5375 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): 2.15E-008 Pa (1.61E-010 mm Hg) Log Koa (Koawin est ): 19.909 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 140 Octanol/air (Koa) model: 1.99E+007 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 = 124.2666 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.033 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 1.154E+005 Log Koc: 5.062 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 = 1.866 (BCF = 73.48) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 6.45E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.807E+015 hours (7.531E+013 days) Half-Life from Model Lake : 1.972E+016 hours (8.216E+014 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 1.15e-008 1.78 1000 Water 5.28 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.358 3.89e+004 0 Persistence Time: 7.29e+003 hr
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