2,2'-Bipyridine-5,5'-dicarboxylic acid
c1cc(ncc1C(=O)O)c2ccc(cn2)C(=O)O
InChI=1S/C12H8N2O4/c15-11(16)7-1-3-9(13-5-7)10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)
KVQMUHHSWICEIH-UHFFFAOYSA-N
CSID:167261, http://www.chemspider.com/Chemical-Structure.167261.html (accessed 13:43, Mar 20, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.48 (Adapted Stein & Brown method) Melting Pt (deg C): 194.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-009 (Modified Grain method) Subcooled liquid VP: 2.7E-007 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): 2691 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9428 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 : 2.87E-019 atm-m3/mole Group Method: 3.88E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.373E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -16.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6759 Biowin2 (Non-Linear Model) : 0.7520 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4069 (weeks-months) Biowin4 (Primary Survey Model) : 3.4734 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7219 Biowin6 (MITI Non-Linear Model): 0.5416 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 2.0768 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): 3.6E-005 Pa (2.7E-007 mm Hg) Log Koa (Koawin est ): 18.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0833 Octanol/air (Koa) model: 2.89E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.751 Mackay model : 0.87 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.5160 E-12 cm3/molecule-sec Half-Life = 7.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 84.665 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2704 Log Koc: 3.432 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: 1.14 (estimated) Volatilization from Water: Henry LC: 3.88E-020 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.358E+016 hours (9.825E+014 days) Half-Life from Model Lake : 2.572E+017 hours (1.072E+016 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 2.57e-012 169 1000 Water 38.9 900 1000 Soil 61 1.8e+003 1000 Sediment 0.085 8.1e+003 0 Persistence Time: 1.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight