Try beta.chemspider
1-(4-Fluorobenzyl)-2-oxo-N-(3-pyridinylmethyl)-1,2-dihydro-1,8-naphthyridine-3-carboxamide
c1cc2cc(c(=O)n(c2nc1)Cc3ccc(cc3)F)C(=O)NCc4cccnc4
InChI=1S/C22H17FN4O2/c23-18-7-5-15(6-8-18)14-27-20-17(4-2-10-25-20)11-19(22(27)29)21(28)26-13-16-3-1-9-24-12-16/h1-12H,13-14H2,(H,26,28)
IEWJWLGFVISLQP-UHFFFAOYSA-N
CSID:5936909, http://www.chemspider.com/Chemical-Structure.5936909.html (accessed 01:31, May 3, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.33 (Adapted Stein & Brown method) Melting Pt (deg C): 262.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-013 (Modified Grain method) Subcooled liquid VP: 4.75E-011 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): 140.7 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 431.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.286E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -17.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1362 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3971 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6742 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2545 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1555 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): 6.33E-009 Pa (4.75E-011 mm Hg) Log Koa (Koawin est ): 20.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 474 Octanol/air (Koa) model: 1.51E+008 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 = 29.9142 E-12 cm3/molecule-sec Half-Life = 0.358 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.291 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 : 3.022E+005 Log Koc: 5.480 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 = 1.743 (BCF = 55.32) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 5.87E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.966E+016 hours (8.19E+014 days) Half-Life from Model Lake : 2.144E+017 hours (8.935E+015 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 3.92e-009 5.18 1000 Water 5.91 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.259 3.89e+004 0 Persistence Time: 6.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight