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2-(3-Pyridinylmethyl)-1,2,3,4-tetrahydroisoquinolinium
n1cccc(c1)C[NH+]3CCc2ccccc2C3
InChI=1S/C15H16N2/c1-2-6-15-12-17(9-7-14(15)5-1)11-13-4-3-8-16-10-13/h1-6,8,10H,7,9,11-12H2/p+1
AKIDQMAMWHXXAB-UHFFFAOYSA-O
CSID:5313077, http://www.chemspider.com/Chemical-Structure.5313077.html (accessed 02:25, Jul 8, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.38 (Adapted Stein & Brown method) Melting Pt (deg C): 118.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-005 (Modified Grain method) Subcooled liquid VP: 0.0002 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): 1.023e+005 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4504.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.924E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -8.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3356 Biowin2 (Non-Linear Model) : 0.0305 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1597 (months ) Biowin4 (Primary Survey Model) : 3.1488 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1551 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6176 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): 0.0267 Pa (0.0002 mm Hg) Log Koa (Koawin est ): 10.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000112 Octanol/air (Koa) model: 0.00521 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00405 Mackay model : 0.00892 Octanol/air (Koa) model: 0.294 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.0275 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.258 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00648 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.317E+004 Log Koc: 4.726 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 = 0.934 (BCF = 8.587) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 1.52E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.769E+006 hours (2.404E+005 days) Half-Life from Model Lake : 6.293E+007 hours (2.622E+006 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 0.00102 2.52 1000 Water 20.7 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 2e+003 hr
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