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- Charge
2,3-Pyridinedicarboxylate, hydrogen salt
[H+].c1cc(c(nc1)C(=O)[O-])C(=O)[O-]
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1
GJAWHXHKYYXBSV-UHFFFAOYSA-M
Date of deprecation: 17:23, Jul 6, 2020 Reason for deprecation: Deprecate record: charge imbalance
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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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.81 (Adapted Stein & Brown method) Melting Pt (deg C): 141.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.94E-007 (Modified Grain method) MP (exp database): 228.5 deg C Subcooled liquid VP: 9.1E-005 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): 7.997e+004 log Kow used: -0.12 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.1e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20335 mg/L Wat Sol (Exper. database match) = 11000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.633E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.12 (KowWin est) Log Kaw used: -12.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8671 Biowin2 (Non-Linear Model) : 0.9790 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7914 (weeks ) Biowin4 (Primary Survey Model) : 3.6034 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9601 Biowin6 (MITI Non-Linear Model): 0.9235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.7220 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0121 Pa (9.1E-005 mm Hg) Log Koa (Koawin est ): 12.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000247 Octanol/air (Koa) model: 1.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00885 Mackay model : 0.0194 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0774 E-12 cm3/molecule-sec Half-Life = 9.928 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 119.134 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0141 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.06 Log Koc: 1.864 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: -0.12 (estimated) Volatilization from Water: Henry LC: 2.86E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.646E+011 hours (1.103E+010 days) Half-Life from Model Lake : 2.887E+012 hours (1.203E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.43e-008 238 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
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