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- Double-bond stereo
N-(1-Naphthyl)-2-[(2E)-2-(2-nitrobenzylidene)hydrazino]-2-oxoacetamide
c1ccc2c(c1)cccc2NC(=O)C(=O)N/N=C/c3ccccc3[N+](=O)[O-]
InChI=1S/C19H14N4O4/c24-18(21-16-10-5-8-13-6-1-3-9-15(13)16)19(25)22-20-12-14-7-2-4-11-17(14)23(26)27/h1-12H,(H,21,24)(H,22,25)/b20-12+
GQDBHHXVVHKTEQ-UDWIEESQSA-N
CSID:4496307, http://www.chemspider.com/Chemical-Structure.4496307.html (accessed 16:40, May 19, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.31 (Adapted Stein & Brown method) Melting Pt (deg C): 278.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.62E-015 (Modified Grain method) Subcooled liquid VP: 6.07E-012 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): 7.812 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.629 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.31E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.871E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -13.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4802 Biowin2 (Non-Linear Model) : 0.1241 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1746 (months ) Biowin4 (Primary Survey Model) : 3.4220 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3462 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9625 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): 8.09E-010 Pa (6.07E-012 mm Hg) Log Koa (Koawin est ): 16.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.71E+003 Octanol/air (Koa) model: 5.82E+003 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 = 208.0181 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.429E+004 Log Koc: 4.535 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 = 1.495 (BCF = 31.26) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 7.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.525E+012 hours (6.353E+010 days) Half-Life from Model Lake : 1.663E+013 hours (6.93E+011 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 0.00108 1.23 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.207 1.3e+004 0 Persistence Time: 2.55e+003 hr
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