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2-Methyl-2-propanyl 3-(2-nitrophenoxy)-1-piperidinecarboxylate
CC(C)(C)OC(=O)N1CCCC(C1)Oc2ccccc2[N+](=O)[O-]
InChI=1S/C16H22N2O5/c1-16(2,3)23-15(19)17-10-6-7-12(11-17)22-14-9-5-4-8-13(14)18(20)21/h4-5,8-9,12H,6-7,10-11H2,1-3H3
LDTYGQILEXWEFJ-UHFFFAOYSA-N
CSID:2073671, http://www.chemspider.com/Chemical-Structure.2073671.html (accessed 05:31, May 8, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.58 (Adapted Stein & Brown method) Melting Pt (deg C): 162.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-007 (Modified Grain method) Subcooled liquid VP: 6.81E-006 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): 1.226 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7776 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.86E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.030E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -9.493 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.563 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3166 Biowin2 (Non-Linear Model) : 0.0729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0002 (months ) Biowin4 (Primary Survey Model) : 3.3916 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0897 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5952 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): 0.000908 Pa (6.81E-006 mm Hg) Log Koa (Koawin est ): 13.563 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0033 Octanol/air (Koa) model: 8.97 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.107 Mackay model : 0.209 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.8515 E-12 cm3/molecule-sec Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.927 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6259 Log Koc: 3.797 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.265E-014 L/mol-sec Kb Half-Life at pH 8: 1.736E+012 years Kb Half-Life at pH 7: 1.736E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.437 (BCF = 273.5) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 7.86E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.337E+008 hours (5.573E+006 days) Half-Life from Model Lake : 1.459E+009 hours (6.079E+007 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 4.19e-005 5.85 1000 Water 8.4 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 2.99 1.3e+004 0 Persistence Time: 2.94e+003 hr
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