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(4-Amino-1-piperidinyl)(4-pyridinyl)methanone
c1cnccc1C(=O)N2CCC(CC2)N
InChI=1S/C11H15N3O/c12-10-3-7-14(8-4-10)11(15)9-1-5-13-6-2-9/h1-2,5-6,10H,3-4,7-8,12H2
URGXEIDULPADAB-UHFFFAOYSA-N
CSID:3964857, http://www.chemspider.com/Chemical-Structure.3964857.html (accessed 02:12, 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) = -0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.15 (Adapted Stein & Brown method) Melting Pt (deg C): 130.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-005 (Modified Grain method) Subcooled liquid VP: 0.000117 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): 7140 log Kow used: -0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.858E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.64 (KowWin est) Log Kaw used: -13.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8592 Biowin2 (Non-Linear Model) : 0.9053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5016 (weeks-months) Biowin4 (Primary Survey Model) : 3.7816 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3521 Biowin6 (MITI Non-Linear Model): 0.1233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2642 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): 0.0156 Pa (0.000117 mm Hg) Log Koa (Koawin est ): 12.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000192 Octanol/air (Koa) model: 0.929 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0069 Mackay model : 0.0152 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.8794 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.692 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.011 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 825.9 Log Koc: 2.917 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.64 (estimated) Volatilization from Water: Henry LC: 1.48E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.668E+011 hours (2.362E+010 days) Half-Life from Model Lake : 6.183E+012 hours (2.576E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.09e-008 3.38 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 975 hr
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