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1-{2-[2-(4-Ethylbenzylidene)hydrazino]-2-oxoethyl}pyridinium
CCc1ccc(cc1)C=NNC(=O)C[n+]2ccccc2
InChI=1S/C16H17N3O/c1-2-14-6-8-15(9-7-14)12-17-18-16(20)13-19-10-4-3-5-11-19/h3-12H,2,13H2,1H3/p+1
OVCWZCSPSNYYEJ-UHFFFAOYSA-O
CSID:3701775, http://www.chemspider.com/Chemical-Structure.3701775.html (accessed 21:47, Apr 28, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.06 (Adapted Stein & Brown method) Melting Pt (deg C): 180.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-008 (Modified Grain method) Subcooled liquid VP: 6.15E-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): 45.61 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2951.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.138E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -9.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6745 Biowin2 (Non-Linear Model) : 0.4441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5313 (weeks-months) Biowin4 (Primary Survey Model) : 3.3921 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0278 Biowin6 (MITI Non-Linear Model): 0.0278 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1651 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): 8.2E-005 Pa (6.15E-007 mm Hg) Log Koa (Koawin est ): 12.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0366 Octanol/air (Koa) model: 0.953 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.569 Mackay model : 0.745 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4422 E-12 cm3/molecule-sec Half-Life = 0.693 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.312 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.657 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.023E+005 Log Koc: 5.010 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 = 1.655 (BCF = 45.21) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 7.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.327E+008 hours (5.527E+006 days) Half-Life from Model Lake : 1.447E+009 hours (6.03E+007 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.000153 16.6 1000 Water 12.6 900 1000 Soil 87 1.8e+003 1000 Sediment 0.329 8.1e+003 0 Persistence Time: 1.79e+003 hr
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