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Nicotinoyl azide
c1cc(cnc1)C(=O)N=[N+]=[N-]
InChI=1S/C6H4N4O/c7-10-9-6(11)5-2-1-3-8-4-5/h1-4H
ZNSIOEUWGZNHAQ-UHFFFAOYSA-N
CSID:18758, http://www.chemspider.com/Chemical-Structure.18758.html (accessed 09:29, Jun 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) = -6.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.47 (Adapted Stein & Brown method) Melting Pt (deg C): 193.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-009 (Modified Grain method) Subcooled liquid VP: 2.86E-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: -6.41 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.478E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.41 (KowWin est) Log Kaw used: -14.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5220 Biowin2 (Non-Linear Model) : 0.3215 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6554 (weeks-months) Biowin4 (Primary Survey Model) : 3.6138 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2586 Biowin6 (MITI Non-Linear Model): 0.1818 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6577 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): 3.81E-005 Pa (2.86E-007 mm Hg) Log Koa (Koawin est ): 8.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0787 Octanol/air (Koa) model: 7.89E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.74 Mackay model : 0.863 Octanol/air (Koa) model: 0.00627 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3373 E-12 cm3/molecule-sec Half-Life = 31.712 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.63 Log Koc: 1.409 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: -6.41 (estimated) Volatilization from Water: Henry LC: 2.96E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.415E+013 hours (1.006E+012 days) Half-Life from Model Lake : 2.635E+014 hours (1.098E+013 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 2.08e-009 761 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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