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2-Nitro-N'-[1-(2-pyridinyl)ethylidene]benzohydrazide
CC(=NNC(=O)c1ccccc1[N+](=O)[O-])c2ccccn2
InChI=1S/C14H12N4O3/c1-10(12-7-4-5-9-15-12)16-17-14(19)11-6-2-3-8-13(11)18(20)21/h2-9H,1H3,(H,17,19)
KCMLIZZFTQVEOM-UHFFFAOYSA-N
CSID:3300124, http://www.chemspider.com/Chemical-Structure.3300124.html (accessed 18:51, Jul 6, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.44 (Adapted Stein & Brown method) Melting Pt (deg C): 201.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-009 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 167.7 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1254.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.279E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -12.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1526 Biowin2 (Non-Linear Model) : 0.0056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1872 (months ) Biowin4 (Primary Survey Model) : 3.3105 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2885 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4201 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): 1.44E-005 Pa (1.08E-007 mm Hg) Log Koa (Koawin est ): 14.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.208 Octanol/air (Koa) model: 124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.883 Mackay model : 0.943 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.6377 E-12 cm3/molecule-sec Half-Life = 1.611 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.337 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.439E+004 Log Koc: 4.158 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 = 0.712 (BCF = 5.149) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 3.28E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.01E+011 hours (1.254E+010 days) Half-Life from Model Lake : 3.283E+012 hours (1.368E+011 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 3.08e-007 38.7 1000 Water 27 1.44e+003 1000 Soil 72.9 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.74e+003 hr
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