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2-Methyl-2-propanyl 4-(4-nitrobenzoyl)-1-piperazinecarboxylate
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)c2ccc(cc2)[N+](=O)[O-]
InChI=1S/C16H21N3O5/c1-16(2,3)24-15(21)18-10-8-17(9-11-18)14(20)12-4-6-13(7-5-12)19(22)23/h4-7H,8-11H2,1-3H3
XHGPWZQBCGONPX-UHFFFAOYSA-N
CSID:2045135, http://www.chemspider.com/Chemical-Structure.2045135.html (accessed 09:57, Apr 26, 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) = 1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.55 (Adapted Stein & Brown method) Melting Pt (deg C): 189.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.66E-009 (Modified Grain method) Subcooled liquid VP: 5.04E-007 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): 86.29 log Kow used: 1.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 223.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.940E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (KowWin est) Log Kaw used: -11.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3886 Biowin2 (Non-Linear Model) : 0.0924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9754 (months ) Biowin4 (Primary Survey Model) : 3.5011 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2094 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3806 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): 6.72E-005 Pa (5.04E-007 mm Hg) Log Koa (Koawin est ): 12.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0446 Octanol/air (Koa) model: 1.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.617 Mackay model : 0.781 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.0098 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.852 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1620 Log Koc: 3.210 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.701 (BCF = 5.026) log Kow used: 1.82 (estimated) Volatilization from Water: Henry LC: 2.37E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.524E+009 hours (1.885E+008 days) Half-Life from Model Lake : 4.935E+010 hours (2.056E+009 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 6.03e-006 5.7 1000 Water 27.2 1.44e+003 1000 Soil 72.7 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.73e+003 hr
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