N,N'-1,4-Piperazinediylbis[1-(1-methyl-5-nitro-1H-imidazol-2-yl)methanimine]
Cn1c(cnc1C=NN2CCN(CC2)N=Cc3ncc(n3C)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C14H18N10O4/c1-19-11(15-9-13(19)23(25)26)7-17-21-3-5-22(6-4-21)18-8-12-16-10-14(20(12)2)24(27)28/h7-10H,3-6H2,1-2H3
VAQAPFZZUCFMRC-UHFFFAOYSA-N
CSID:90771, http://www.chemspider.com/Chemical-Structure.90771.html (accessed 01:55, Jun 10, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 736.27 (Adapted Stein & Brown method) Melting Pt (deg C): 322.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-021 (Modified Grain method) Subcooled liquid VP: 6.24E-018 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): 1.064e+004 log Kow used: -2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.76E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.312E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.56 (KowWin est) Log Kaw used: -26.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2562 Biowin2 (Non-Linear Model) : 0.0063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1647 (months ) Biowin4 (Primary Survey Model) : 3.1747 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5724 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5796 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): 8.32E-016 Pa (6.24E-018 mm Hg) Log Koa (Koawin est ): 23.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.61E+009 Octanol/air (Koa) model: 1.69E+011 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 = 59.9354 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.142 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 : 7821 Log Koc: 3.893 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: -2.56 (estimated) Volatilization from Water: Henry LC: 9.76E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.187E+025 hours (4.945E+023 days) Half-Life from Model Lake : 1.295E+026 hours (5.394E+024 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 4.27e-010 4.28 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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