Try beta.chemspider
6-Methoxy-2,3,4,5-tetrahydropyridine
COC1=NCCCC1
InChI=1S/C6H11NO/c1-8-6-4-2-3-5-7-6/h2-5H2,1H3
YNTUHDRALXNDEQ-UHFFFAOYSA-N
CSID:122185, http://www.chemspider.com/Chemical-Structure.122185.html (accessed 15:11, Jun 16, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 152.87 (Adapted Stein & Brown method) Melting Pt (deg C): -10.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 849.1 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7607.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.155E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -2.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6937 Biowin2 (Non-Linear Model) : 0.8025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9491 (weeks ) Biowin4 (Primary Survey Model) : 3.6845 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4548 Biowin6 (MITI Non-Linear Model): 0.5559 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2765 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): 427 Pa (3.2 mm Hg) Log Koa (Koawin est ): 5.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E-009 Octanol/air (Koa) model: 2.96E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.54E-007 Mackay model : 5.62E-007 Octanol/air (Koa) model: 2.37E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.8254 E-12 cm3/molecule-sec Half-Life = 1.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.543 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.08E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.18 Log Koc: 1.450 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 = 1.191 (BCF = 15.51) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 5.86E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.71 hours Half-Life from Model Lake : 217 hours (9.041 days) Removal In Wastewater Treatment: Total removal: 5.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.82 percent Total to Air: 2.99 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.9 29.1 1000 Water 25.7 360 1000 Soil 71.3 720 1000 Sediment 0.168 3.24e+003 0 Persistence Time: 413 hr
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