- Charge
2,3,4,5-Tetrahydropyridinium
C1CC[NH+]=CC1
InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2/p+1
DWKUKQRKVCMOLP-UHFFFAOYSA-O
CSID:15260010, http://www.chemspider.com/Chemical-Structure.15260010.html (accessed 13:56, Sep 25, 2023)
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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 108.29 (Adapted Stein & Brown method) Melting Pt (deg C): -46.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 26.2 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 850.4 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2075.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.370E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -0.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7080 Biowin2 (Non-Linear Model) : 0.8615 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0155 (weeks ) Biowin4 (Primary Survey Model) : 3.7278 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5562 Biowin6 (MITI Non-Linear Model): 0.7196 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3955 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.29E+003 Pa (24.7 mm Hg) Log Koa (Koawin est ): 3.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11E-010 Octanol/air (Koa) model: 4.26E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.29E-008 Mackay model : 7.29E-008 Octanol/air (Koa) model: 3.4E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7742 E-12 cm3/molecule-sec Half-Life = 1.376 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.510 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.29E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 165.5 Log Koc: 2.219 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 = 1.266 (BCF = 18.47) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 0.005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037 hours Half-Life from Model Lake : 87.77 hours (3.657 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.05 percent Total sludge adsorption: 1.78 percent Total to Air: 65.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 17.5 33 1000 Water 45 360 1000 Soil 37.2 720 1000 Sediment 0.34 3.24e+003 0 Persistence Time: 141 hr
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