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Oxo{(E)-[1-{7-[(2Z)-2-[(oxoammonio)methylene]-1(2H)-pyridinyl]heptyl}-2(1H)-pyridinylidene]methyl}ammonium
O=[NH+]\C=C1\C=C/C=C\N1CCCCCCCN\2C(\C=C/C=C/2)=C\[NH+]=O
InChI=1S/C19H24N4O2/c24-20-16-18-10-4-8-14-22(18)12-6-2-1-3-7-13-23-15-9-5-11-19(23)17-21-25/h4-5,8-11,14-17H,1-3,6-7,12-13H2/p+2/b18-16-,19-17+
NJSMUQMHXZRXQC-JQNBNMKOSA-P
CSID:8238272, http://www.chemspider.com/Chemical-Structure.8238272.html (accessed 23:54, May 1, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.96 (Adapted Stein & Brown method) Melting Pt (deg C): 169.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-007 (Modified Grain method) Subcooled liquid VP: 5.32E-006 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): 0.06346 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5257 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.207E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -9.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1750 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9373 (months ) Biowin4 (Primary Survey Model) : 2.7806 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0625 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8669 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): 0.000709 Pa (5.32E-006 mm Hg) Log Koa (Koawin est ): 15.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00423 Octanol/air (Koa) model: 323 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.133 Mackay model : 0.253 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 334.2413 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.041 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.970000 E-17 cm3/molecule-sec Half-Life = 0.582 Days (at 7E11 mol/cm3) Half-Life = 13.961 Hrs Fraction sorbed to airborne particulates (phi): 0.193 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.566E+006 Log Koc: 6.195 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 = 2.851 (BCF = 709.2) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 1.51E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.154E+007 hours (2.981E+006 days) Half-Life from Model Lake : 7.804E+008 hours (3.252E+007 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 4.83e-005 0.728 1000 Water 2.63 1.44e+003 1000 Soil 51.8 2.88e+003 1000 Sediment 45.6 1.3e+004 0 Persistence Time: 5.06e+003 hr
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