Try beta.chemspider
4-[8-(3-Nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid
C1=CC(=CC(=C1)[N+](=O)[O-])C2=C3C(=CC(=N2)C4=CC=C(C=C4)C(=O)O)C=CC=N3
InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)
QTNUWEKKZHSUQO-UHFFFAOYSA-N
CSID:8174857, http://www.chemspider.com/Chemical-Structure.8174857.html (accessed 23:24, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.86 (Adapted Stein & Brown method) Melting Pt (deg C): 260.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-013 (Modified Grain method) Subcooled liquid VP: 6.21E-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): 0.3657 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1819 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-019 atm-m3/mole Group Method: 7.73E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.191E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -16.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4426 Biowin2 (Non-Linear Model) : 0.0870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2968 (weeks-months) Biowin4 (Primary Survey Model) : 3.2113 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1046 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2576 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): 8.28E-009 Pa (6.21E-011 mm Hg) Log Koa (Koawin est ): 21.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 362 Octanol/air (Koa) model: 3.11E+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 = 4.5524 E-12 cm3/molecule-sec Half-Life = 2.350 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.194 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.703E+005 Log Koc: 5.432 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 = 0.500 (BCF = 3.162) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 7.73E-019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.46E+015 hours (6.082E+013 days) Half-Life from Model Lake : 1.592E+016 hours (6.634E+014 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 1.39e-007 56.4 1000 Water 10.4 900 1000 Soil 84.2 1.8e+003 1000 Sediment 5.4 8.1e+003 0 Persistence Time: 1.95e+003 hr
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