3-Butyl-4-hydroxy-1-phenyl-1,8-naphthyridin-2(1H)-one
CCCCc1c(c2cccnc2n(c1=O)c3ccccc3)O
InChI=1S/C18H18N2O2/c1-2-3-10-15-16(21)14-11-7-12-19-17(14)20(18(15)22)13-8-5-4-6-9-13/h4-9,11-12,21H,2-3,10H2,1H3
JLZALTSJCUTKBP-UHFFFAOYSA-N
CSID:14551930, http://www.chemspider.com/Chemical-Structure.14551930.html (accessed 13:54, Mar 28, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.77 (Adapted Stein & Brown method) Melting Pt (deg C): 206.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.66E-012 (Modified Grain method) Subcooled liquid VP: 4.73E-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): 4.649 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.537 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.74E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.715E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -12.713 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0582 Biowin2 (Non-Linear Model) : 0.9905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7606 (weeks ) Biowin4 (Primary Survey Model) : 4.0132 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3051 Biowin6 (MITI Non-Linear Model): 0.0934 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1774 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): 6.31E-008 Pa (4.73E-010 mm Hg) Log Koa (Koawin est ): 16.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 47.6 Octanol/air (Koa) model: 1.42E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.1496 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.246 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 1677 Log Koc: 3.225 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 = 2.415 (BCF = 259.9) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 4.74E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.119E+011 hours (8.83E+009 days) Half-Life from Model Lake : 2.312E+012 hours (9.633E+010 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.000207 1.39 1000 Water 15.6 360 1000 Soil 82.2 720 1000 Sediment 2.21 3.24e+003 0 Persistence Time: 798 hr
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