4-[Amino(4-azido-2-nitrophenyl)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinol
Cc1c(c(c(cn1)CO)C(c2ccc(cc2[N+](=O)[O-])N=[N+]=[N-])N)O
InChI=1S/C14H14N6O4/c1-7-14(22)12(8(6-21)5-17-7)13(15)10-3-2-9(18-19-16)4-11(10)20(23)24/h2-5,13,21-22H,6,15H2,1H3
GKXIMGBNCUWZGN-UHFFFAOYSA-N
CSID:116123, http://www.chemspider.com/Chemical-Structure.116123.html (accessed 22:48, Jun 9, 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) = -5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.77 (Adapted Stein & Brown method) Melting Pt (deg C): 297.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-019 (Modified Grain method) Subcooled liquid VP: 3.38E-016 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: -5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6377.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Benzyl Alcohols Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.334E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.29 (KowWin est) Log Kaw used: -27.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6132 Biowin2 (Non-Linear Model) : 0.1063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2492 (months ) Biowin4 (Primary Survey Model) : 3.3865 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2363 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4884 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): 4.51E-014 Pa (3.38E-016 mm Hg) Log Koa (Koawin est ): 22.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.66E+007 Octanol/air (Koa) model: 7.23E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.1375 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.941 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 226.2 Log Koc: 2.355 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: -5.29 (estimated) Volatilization from Water: Henry LC: 4.26E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.502E+026 hours (1.042E+025 days) Half-Life from Model Lake : 2.729E+027 hours (1.137E+026 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 2.92e-013 3.88 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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