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2-[4-(3-Nitro-2-pyridinyl)-1-piperazinyl]pyrimidine
c1cc(c(nc1)N2CCN(CC2)c3ncccn3)[N+](=O)[O-]
InChI=1S/C13H14N6O2/c20-19(21)11-3-1-4-14-12(11)17-7-9-18(10-8-17)13-15-5-2-6-16-13/h1-6H,7-10H2
VKFFQNULBPSBTD-UHFFFAOYSA-N
CSID:2996280, http://www.chemspider.com/Chemical-Structure.2996280.html (accessed 22:12, Jun 15, 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) = -0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.91 (Adapted Stein & Brown method) Melting Pt (deg C): 251.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-015 (Modified Grain method) Subcooled liquid VP: 4.71E-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): 2.322e+004 log Kow used: -0.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2040.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.605E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.24 (KowWin est) Log Kaw used: -20.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0457 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8405 (months ) Biowin4 (Primary Survey Model) : 2.8385 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2268 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1629 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): 6.28E-011 Pa (4.71E-013 mm Hg) Log Koa (Koawin est ): 19.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.78E+004 Octanol/air (Koa) model: 2.16E+007 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 = 65.9691 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.946 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 : 6869 Log Koc: 3.837 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: -0.24 (estimated) Volatilization from Water: Henry LC: 1.6E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.202E+018 hours (2.584E+017 days) Half-Life from Model Lake : 6.766E+019 hours (2.819E+018 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 5.96e-009 3.89 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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