- Charge
4-Carbamoyl-1-[({2-[(oxoammonio)methylene]-1(2H)-pyridinyl}methoxy)methyl]pyridinium
c1c[n+](ccc1C(=O)N)COCN2C=CC=CC2=C[NH+]=O
InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2
FJZDLOMCEPUCII-UHFFFAOYSA-P
CSID:5222275, http://www.chemspider.com/Chemical-Structure.5222275.html (accessed 12:28, Apr 19, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.77 (Adapted Stein & Brown method) Melting Pt (deg C): 189.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.51E-009 (Modified Grain method) Subcooled liquid VP: 4.98E-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): 768.2 log Kow used: 1.50 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.84E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.680E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -14.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2683 Biowin2 (Non-Linear Model) : 0.0174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2466 (months ) Biowin4 (Primary Survey Model) : 3.3409 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0633 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7613 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): 6.64E-005 Pa (4.98E-007 mm Hg) Log Koa (Koawin est ): 15.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0452 Octanol/air (Koa) model: 2.15E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.62 Mackay model : 0.783 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.9245 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.600 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1223 Log Koc: 3.087 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 = 0.452 (BCF = 2.829) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 8.84E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.123E+013 hours (4.678E+011 days) Half-Life from Model Lake : 1.225E+014 hours (5.103E+012 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 2.63e-009 1.15 1000 Water 34.6 1.44e+003 1000 Soil 65.3 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.49e+003 hr
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