Try beta.chemspider
4-(1H-Imidazol-4-ylmethyl)piperidine
c1c(nc[nH]1)CC2CCNCC2
InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)
MCNGUYXRBCIGOV-UHFFFAOYSA-N
CSID:2299982, http://www.chemspider.com/Chemical-Structure.2299982.html (accessed 10:33, May 13, 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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.86 (Adapted Stein & Brown method) Melting Pt (deg C): 126.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8E-006 (Modified Grain method) Subcooled liquid VP: 4.95E-005 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): 4.378e+004 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1362e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.384E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -7.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8774 Biowin2 (Non-Linear Model) : 0.9129 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7836 (weeks ) Biowin4 (Primary Survey Model) : 3.5841 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3059 Biowin6 (MITI Non-Linear Model): 0.1684 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2601 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): 0.0066 Pa (4.95E-005 mm Hg) Log Koa (Koawin est ): 8.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000455 Octanol/air (Koa) model: 0.000112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0162 Mackay model : 0.0351 Octanol/air (Koa) model: 0.00892 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.4076 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.708 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0256 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 374.6 Log Koc: 2.574 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 = 0.362 (BCF = 2.302) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 1.28E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.88E+005 hours (2.45E+004 days) Half-Life from Model Lake : 6.414E+006 hours (2.673E+005 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.024 1.42 1000 Water 31.8 360 1000 Soil 68.1 720 1000 Sediment 0.0715 3.24e+003 0 Persistence Time: 586 hr
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