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- Double-bond stereo
6-Methyl-2-[(E)-phenyldiazenyl]-3-pyridinol
CC1=NC(=C(C=C1)O)/N=N/C2=CC=CC=C2
InChI=1S/C12H11N3O/c1-9-7-8-11(16)12(13-9)15-14-10-5-3-2-4-6-10/h2-8,16H,1H3/b15-14+
LOCPVWIREQIGNQ-CCEZHUSRSA-N
CSID:10654582, http://www.chemspider.com/Chemical-Structure.10654582.html (accessed 20:28, Apr 25, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.53 (Adapted Stein & Brown method) Melting Pt (deg C): 119.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-006 (Modified Grain method) Subcooled liquid VP: 3.03E-005 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): 9.761 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.012E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -10.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.734 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5482 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2169 (months ) Biowin4 (Primary Survey Model) : 3.4446 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1616 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7363 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): 0.00404 Pa (3.03E-005 mm Hg) Log Koa (Koawin est ): 13.734 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000743 Octanol/air (Koa) model: 13.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0261 Mackay model : 0.0561 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.1208 E-12 cm3/molecule-sec Half-Life = 2.596 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 31.147 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0411 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5233 Log Koc: 3.719 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 = 1.000 (BCF = 10) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 2.21E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.869E+008 hours (1.612E+007 days) Half-Life from Model Lake : 4.22E+009 hours (1.758E+008 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 1.08e-005 62.3 1000 Water 8.89 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.24 1.3e+004 0 Persistence Time: 2.87e+003 hr
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