Try beta.chemspider
Benzyl 4-amino-1-piperidinecarboxylate
c1ccc(cc1)COC(=O)N2CCC(CC2)N
InChI=1S/C13H18N2O2/c14-12-6-8-15(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2
YYIQGSYCCNQAGV-UHFFFAOYSA-N
CSID:11275483, http://www.chemspider.com/Chemical-Structure.11275483.html (accessed 15:03, May 7, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.32 (Adapted Stein & Brown method) Melting Pt (deg C): 113.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-005 (Modified Grain method) Subcooled liquid VP: 0.00019 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): 7152 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7242.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.091E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -10.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9975 Biowin2 (Non-Linear Model) : 0.9734 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6811 (weeks-months) Biowin4 (Primary Survey Model) : 3.7515 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0817 Biowin6 (MITI Non-Linear Model): 0.0567 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3065 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): 0.0253 Pa (0.00019 mm Hg) Log Koa (Koawin est ): 12.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000118 Octanol/air (Koa) model: 0.286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00426 Mackay model : 0.00938 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.3824 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.597 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00682 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4119 Log Koc: 3.615 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.056E-011 L/mol-sec Kb Half-Life at pH 8: 4.344E+008 years Kb Half-Life at pH 7: 4.344E+009 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.755 (BCF = 5.687) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 1.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.498E+008 hours (2.291E+007 days) Half-Life from Model Lake : 5.998E+009 hours (2.499E+008 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 1.64e-005 3.19 1000 Water 25.1 900 1000 Soil 74.8 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.37e+003 hr
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