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Methyl 1-(4-chloro-2-nitrobenzoyl)-4-piperidinecarboxylate
COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2[N+](=O)[O-])Cl
InChI=1S/C14H15ClN2O5/c1-22-14(19)9-4-6-16(7-5-9)13(18)11-3-2-10(15)8-12(11)17(20)21/h2-3,8-9H,4-7H2,1H3
SRWPQINNMWFODX-UHFFFAOYSA-N
CSID:773375, http://www.chemspider.com/Chemical-Structure.773375.html (accessed 20:04, Jul 6, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.70 (Adapted Stein & Brown method) Melting Pt (deg C): 184.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-008 (Modified Grain method) Subcooled liquid VP: 8.84E-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): 65.71 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 106.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.66E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.256E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -11.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4889 Biowin2 (Non-Linear Model) : 0.6492 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1869 (months ) Biowin4 (Primary Survey Model) : 3.5370 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1455 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9827 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): 0.000118 Pa (8.84E-007 mm Hg) Log Koa (Koawin est ): 13.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0255 Octanol/air (Koa) model: 8.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.479 Mackay model : 0.671 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.4831 E-12 cm3/molecule-sec Half-Life = 0.376 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.506 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 606.4 Log Koc: 2.783 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.849E-003 L/mol-sec Kb Half-Life at pH 8: 11.877 years Kb Half-Life at pH 7: 118.766 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.854 (BCF = 7.15) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 7.66E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.382E+010 hours (5.757E+008 days) Half-Life from Model Lake : 1.507E+011 hours (6.28E+009 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 1.22e-006 9.01 1000 Water 22.7 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 0.092 1.3e+004 0 Persistence Time: 1.91e+003 hr
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