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N-Benzyl-1-(6-chloro-3-pyridinyl)-N-methylmethanamine
CN(Cc1ccccc1)Cc2ccc(nc2)Cl
InChI=1S/C14H15ClN2/c1-17(10-12-5-3-2-4-6-12)11-13-7-8-14(15)16-9-13/h2-9H,10-11H2,1H3
MWWAJYQZAWECSQ-UHFFFAOYSA-N
CSID:1215093, http://www.chemspider.com/Chemical-Structure.1215093.html (accessed 06:29, Jun 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.75 (Adapted Stein & Brown method) Melting Pt (deg C): 107.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-005 (Modified Grain method) Subcooled liquid VP: 0.000218 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): 1655 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 627.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.670E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -6.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2159 Biowin2 (Non-Linear Model) : 0.0102 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0003 (months ) Biowin4 (Primary Survey Model) : 3.0246 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1793 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6395 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): 0.0291 Pa (0.000218 mm Hg) Log Koa (Koawin est ): 8.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000103 Octanol/air (Koa) model: 0.000146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00371 Mackay model : 0.00819 Octanol/air (Koa) model: 0.0115 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.7994 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.429 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00595 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.273E+004 Log Koc: 4.631 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 = 1.267 (BCF = 18.48) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 1.46E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.299E+004 hours (2625 days) Half-Life from Model Lake : 6.873E+005 hours (2.864E+004 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 0.045 2.86 1000 Water 16.9 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 0.159 1.3e+004 0 Persistence Time: 1.78e+003 hr
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