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Decyl {1-[2-(2-nitrophenoxy)propanoyl]-3-oxo-2-piperazinyl}acetate
CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)C(C)Oc2ccccc2[N+](=O)[O-]
InChI=1S/C25H37N3O7/c1-3-4-5-6-7-8-9-12-17-34-23(29)18-21-24(30)26-15-16-27(21)25(31)19(2)35-22-14-11-10-13-20(22)28(32)33/h10-11,13-14,19,21H,3-9,12,15-18H2,1-2H3,(H,26,30)
RMPKEOHDZPCWMX-UHFFFAOYSA-N
CSID:12572588, http://www.chemspider.com/Chemical-Structure.12572588.html (accessed 07:29, Jun 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.90 (Adapted Stein & Brown method) Melting Pt (deg C): 286.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-015 (Modified Grain method) Subcooled liquid VP: 2.21E-012 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): 0.216 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.96162 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.385E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -13.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0433 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2152 (months ) Biowin4 (Primary Survey Model) : 4.0161 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3834 Biowin6 (MITI Non-Linear Model): 0.0302 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1290 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): 2.95E-010 Pa (2.21E-012 mm Hg) Log Koa (Koawin est ): 16.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+004 Octanol/air (Koa) model: 1.98E+004 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 = 63.5261 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.020 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 : 1.004E+005 Log Koc: 5.002 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.369E-003 L/mol-sec Kb Half-Life at pH 8: 3.448 years Kb Half-Life at pH 7: 34.482 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.171 (BCF = 148.3) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 1.63E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.964E+011 hours (3.318E+010 days) Half-Life from Model Lake : 8.688E+012 hours (3.62E+011 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.00602 4.04 1000 Water 9.11 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.4 1.3e+004 0 Persistence Time: 2.76e+003 hr
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