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4-[2-(Diaminomethylene)hydrazino]-2,6-pyridinedicarboxylic acid
c1c(cc(nc1C(=O)O)C(=O)O)NN=C(N)N
InChI=1S/C8H9N5O4/c9-8(10)13-12-3-1-4(6(14)15)11-5(2-3)7(16)17/h1-2H,(H,11,12)(H,14,15)(H,16,17)(H4,9,10,13)
FGHGBOPRKGUCGL-UHFFFAOYSA-N
CSID:3367398, http://www.chemspider.com/Chemical-Structure.3367398.html (accessed 03:09, May 17, 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) = -2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.26 (Adapted Stein & Brown method) Melting Pt (deg C): 196.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-009 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 1e+006 log Kow used: -2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.013E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.21 (KowWin est) Log Kaw used: -23.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8328 Biowin2 (Non-Linear Model) : 0.9437 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6322 (weeks-months) Biowin4 (Primary Survey Model) : 3.4994 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7374 Biowin6 (MITI Non-Linear Model): 0.5722 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.8174 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): 2.73E-005 Pa (2.05E-007 mm Hg) Log Koa (Koawin est ): 21.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.11 Octanol/air (Koa) model: 1.29E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.799 Mackay model : 0.898 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.6424 E-12 cm3/molecule-sec Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.941 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 111.1 Log Koc: 2.046 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: -2.21 (estimated) Volatilization from Water: Henry LC: 2.86E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.166E+022 hours (1.319E+021 days) Half-Life from Model Lake : 3.454E+023 hours (1.439E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.67e-018 5.88 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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