N,1-Dimethyl-3,5-dinitro-6-[4-(phenylsulfonyl)-1-piperazinyl]-1,4-dihydro-2-pyridinamine
CNC1=C(CC(=C(N1C)N2CCN(CC2)S(=O)(=O)c3ccccc3)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C17H22N6O6S/c1-18-16-14(22(24)25)12-15(23(26)27)17(19(16)2)20-8-10-21(11-9-20)30(28,29)13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3
DPZIVWPFFOESGS-UHFFFAOYSA-N
CSID:3868102, http://www.chemspider.com/Chemical-Structure.3868102.html (accessed 19:32, May 29, 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) = 0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.21 (Adapted Stein & Brown method) Melting Pt (deg C): 252.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.56E-013 (Modified Grain method) Subcooled liquid VP: 1.69E-010 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): 4629 log Kow used: 0.23 (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: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.930E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.23 (KowWin est) Log Kaw used: -14.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4102 Biowin2 (Non-Linear Model) : 0.0085 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7671 (months ) Biowin4 (Primary Survey Model) : 2.6873 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5881 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1545 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): 2.25E-008 Pa (1.69E-010 mm Hg) Log Koa (Koawin est ): 14.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 133 Octanol/air (Koa) model: 89.5 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 = 257.7166 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.882 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.227500 E-17 cm3/molecule-sec Half-Life = 5.037 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 : 3.8E+004 Log Koc: 4.580 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: 0.23 (estimated) Volatilization from Water: Henry LC: 1.14E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.075E+013 hours (4.481E+011 days) Half-Life from Model Lake : 1.173E+014 hours (4.888E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.18e-005 0.988 1000 Water 48.3 1.44e+003 1000 Soil 51.6 2.88e+003 1000 Sediment 0.0954 1.3e+004 0 Persistence Time: 1.19e+003 hr
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