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2-(4-Chlorophenyl)-N-(4-pyridinylmethyl)ethanamine
c1cc(ccc1CCNCc2ccncc2)Cl
InChI=1S/C14H15ClN2/c15-14-3-1-12(2-4-14)5-10-17-11-13-6-8-16-9-7-13/h1-4,6-9,17H,5,10-11H2
LUNHCCVXOZOINB-UHFFFAOYSA-N
CSID:2127306, http://www.chemspider.com/Chemical-Structure.2127306.html (accessed 06:19, Jun 1, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.29 (Adapted Stein & Brown method) Melting Pt (deg C): 117.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-005 (Modified Grain method) Subcooled liquid VP: 0.000123 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): 2.95e+004 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1981.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.662E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -8.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.852 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5016 Biowin2 (Non-Linear Model) : 0.0786 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1827 (months ) Biowin4 (Primary Survey Model) : 3.2824 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0122 Biowin6 (MITI Non-Linear Model): 0.0119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3856 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): 0.0164 Pa (0.000123 mm Hg) Log Koa (Koawin est ): 10.852 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000183 Octanol/air (Koa) model: 0.0175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00656 Mackay model : 0.0144 Octanol/air (Koa) model: 0.583 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.1095 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.491 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.477E+004 Log Koc: 4.811 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 = 1.311 (BCF = 20.45) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 1.4E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.569E+006 hours (2.737E+005 days) Half-Life from Model Lake : 7.166E+007 hours (2.986E+006 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 0.000778 2.98 1000 Water 13.5 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.144 1.3e+004 0 Persistence Time: 2.44e+003 hr
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