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Pentyl [1-(2,4-dinitrophenyl)-3-oxo-2-piperazinyl]acetate
CCCCCOC(=O)CC1C(=O)NCCN1c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C17H22N4O7/c1-2-3-4-9-28-16(22)11-15-17(23)18-7-8-19(15)13-6-5-12(20(24)25)10-14(13)21(26)27/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,18,23)
KSZNSOHTRUGHDY-UHFFFAOYSA-N
CSID:12961997, http://www.chemspider.com/Chemical-Structure.12961997.html (accessed 22:16, Jul 5, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.59 (Adapted Stein & Brown method) Melting Pt (deg C): 247.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-012 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 10.15 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.107 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.40E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.646E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -13.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.954 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2372 Biowin2 (Non-Linear Model) : 0.2284 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1180 (months ) Biowin4 (Primary Survey Model) : 3.4774 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1268 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8171 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): 4.51E-008 Pa (3.38E-010 mm Hg) Log Koa (Koawin est ): 15.954 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 66.6 Octanol/air (Koa) model: 2.21E+003 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 = 46.9366 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.735 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 : 1536 Log Koc: 3.186 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.430E-002 L/mol-sec Kb Half-Life at pH 8: 1.536 years Kb Half-Life at pH 7: 15.360 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.215 (BCF = 16.42) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 8.4E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.384E+012 hours (5.767E+010 days) Half-Life from Model Lake : 1.51E+013 hours (6.292E+011 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 2.12e-005 5.47 1000 Water 14.8 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 0.124 1.3e+004 0 Persistence Time: 2.36e+003 hr
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