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7-(3-Carboxylato-2-pyridinyl)-1-quinoliziniumcarboxylate
[O-]C(=O)c3c2[n+](cc(c1ncccc1C([O-])=O)cc2)ccc3
InChI=1S/C16H10N2O4/c19-15(20)11-4-2-8-18-9-10(5-6-13(11)18)14-12(16(21)22)3-1-7-17-14/h1-9H,(H-,19,20,21,22)/p-1
OTFRYTIUOCMXQG-UHFFFAOYSA-M
CSID:5355418, http://www.chemspider.com/Chemical-Structure.5355418.html (accessed 02:39, Jul 8, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.26 (Adapted Stein & Brown method) Melting Pt (deg C): 223.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.28E-011 (Modified Grain method) Subcooled liquid VP: 7.04E-009 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): 46.24 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.61233 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 : 1.73E-021 atm-m3/mole Group Method: 2.28E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.436E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -19.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8061 Biowin2 (Non-Linear Model) : 0.8831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5082 (weeks-months) Biowin4 (Primary Survey Model) : 3.4185 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6281 Biowin6 (MITI Non-Linear Model): 0.3805 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1494 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): 9.39E-007 Pa (7.04E-009 mm Hg) Log Koa (Koawin est ): 22.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.2 Octanol/air (Koa) model: 2.57E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9861 E-12 cm3/molecule-sec Half-Life = 5.385 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 64.624 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.128E+004 Log Koc: 4.495 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: 2.87 (estimated) Volatilization from Water: Henry LC: 2.28E-020 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.413E+016 hours (1.839E+015 days) Half-Life from Model Lake : 4.814E+017 hours (2.006E+016 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 3.31e-011 129 1000 Water 13.4 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.23 8.1e+003 0 Persistence Time: 1.75e+003 hr
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