Try beta.chemspider
N-Phenyl-2-(3-pyridinyl)-1-piperidinecarboxamide
c1ccc(cc1)NC(=O)N2CCCCC2c3cccnc3
InChI=1S/C17H19N3O/c21-17(19-15-8-2-1-3-9-15)20-12-5-4-10-16(20)14-7-6-11-18-13-14/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,19,21)
VEOMAYPGEUGWOU-UHFFFAOYSA-N
CSID:2167980, http://www.chemspider.com/Chemical-Structure.2167980.html (accessed 00:42, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.97 (Adapted Stein & Brown method) Melting Pt (deg C): 185.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-008 (Modified Grain method) Subcooled liquid VP: 6.55E-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): 592.2 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 202.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.690E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -11.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.553 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5871 Biowin2 (Non-Linear Model) : 0.3046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3852 (weeks-months) Biowin4 (Primary Survey Model) : 3.4280 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0153 Biowin6 (MITI Non-Linear Model): 0.0226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3895 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): 8.73E-005 Pa (6.55E-007 mm Hg) Log Koa (Koawin est ): 14.553 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0344 Octanol/air (Koa) model: 87.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.554 Mackay model : 0.733 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.2685 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.029 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.498E+004 Log Koc: 4.176 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 = 1.757 (BCF = 57.09) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 1.06E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.265E+009 hours (3.86E+008 days) Half-Life from Model Lake : 1.011E+011 hours (4.211E+009 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 2.15e-006 4.06 1000 Water 12.2 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.429 8.1e+003 0 Persistence Time: 1.81e+003 hr
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