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[(5E)-2-Oxo-5,7-octadien-1-ylidene]diazenium
C=C/C=C/CCC(=O)C=[N+]=N
InChI=1S/C8H11N2O/c1-2-3-4-5-6-8(11)7-10-9/h2-4,7,9H,1,5-6H2/q+1/b4-3+
LFTDUYNEVVKZRW-ONEGZZNKSA-N
CSID:4890407, http://www.chemspider.com/Chemical-Structure.4890407.html (accessed 10:36, May 11, 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) = -4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.47 (Adapted Stein & Brown method) Melting Pt (deg C): 175.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.76E-008 (Modified Grain method) Subcooled liquid VP: 2.49E-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): 1e+006 log Kow used: -4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1109.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.345E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.66 (KowWin est) Log Kaw used: -8.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.051 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6824 Biowin2 (Non-Linear Model) : 0.6008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8426 (weeks ) Biowin4 (Primary Survey Model) : 3.6074 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4499 Biowin6 (MITI Non-Linear Model): 0.5377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4750 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): 0.000332 Pa (2.49E-006 mm Hg) Log Koa (Koawin est ): 4.051 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00904 Octanol/air (Koa) model: 2.76E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.246 Mackay model : 0.42 Octanol/air (Koa) model: 2.21E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.9592 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.157 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.260000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.229 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.333 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.81 Log Koc: 1.170 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: -4.66 (estimated) Volatilization from Water: Henry LC: 4.76E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.512E+007 hours (6.302E+005 days) Half-Life from Model Lake : 1.65E+008 hours (6.875E+006 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 0.00159 1.6 1000 Water 39.1 360 1000 Soil 60.9 720 1000 Sediment 0.0715 3.24e+003 0 Persistence Time: 576 hr
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