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2-{[{2-[(3-Chloro-5-nitro-6-oxo-2,4-cyclohexadien-1-ylidene)methyl]hydrazino}(2-pyridinyl)methylene]ammonio}pyridinium
[O-][N+](=O)C1=CC(Cl)=CC(=CNNC(=[NH+]C2C=CC=C[NH+]=2)C2C=CC=CN=2)C1=O
InChI=1S/C18H13ClN6O3/c19-13-9-12(17(26)15(10-13)25(27)28)11-22-24-18(14-5-1-3-7-20-14)23-16-6-2-4-8-21-16/h1-11,22H,(H,21,23,24)/p+2
JJEPSVVWZDJVCX-UHFFFAOYSA-P
CSID:5192480, http://www.chemspider.com/Chemical-Structure.5192480.html (accessed 01:12, Jun 1, 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) = -1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.21 (Adapted Stein & Brown method) Melting Pt (deg C): 304.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-016 (Modified Grain method) Subcooled liquid VP: 2.11E-013 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): 1.647e+004 log Kow used: -1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80342 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.053E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.30 (KowWin est) Log Kaw used: -28.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1445 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6961 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1135 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7174 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2900 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): 2.81E-011 Pa (2.11E-013 mm Hg) Log Koa (Koawin est ): 26.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E+005 Octanol/air (Koa) model: 1.34E+014 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 = 145.7846 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.880 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.186583 E-17 cm3/molecule-sec Half-Life = 6.142 Days (at 7E11 mol/cm3) 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 : 4.965E+005 Log Koc: 5.696 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: -1.30 (estimated) Volatilization from Water: Henry LC: 2.24E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.213E+026 hours (2.172E+025 days) Half-Life from Model Lake : 5.687E+027 hours (2.37E+026 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 1.98e-016 1.74 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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