Try beta.chemspider
N-(4-Methoxybenzyl)-N'-methyl-N-(2-pyridinyl)-1,2-ethanediamine
CNCCN(Cc1ccc(cc1)OC)c2ccccn2
InChI=1S/C16H21N3O/c1-17-11-12-19(16-5-3-4-10-18-16)13-14-6-8-15(20-2)9-7-14/h3-10,17H,11-13H2,1-2H3
LWKSMQXIHQRJJJ-UHFFFAOYSA-N
CSID:135044, http://www.chemspider.com/Chemical-Structure.135044.html (accessed 17:58, May 4, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.13 (Adapted Stein & Brown method) Melting Pt (deg C): 141.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-006 (Modified Grain method) Subcooled liquid VP: 2.66E-005 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): 1103 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45342 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.795E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -11.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5443 Biowin2 (Non-Linear Model) : 0.2063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0968 (months ) Biowin4 (Primary Survey Model) : 3.2699 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1247 Biowin6 (MITI Non-Linear Model): 0.0211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1203 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): 0.00355 Pa (2.66E-005 mm Hg) Log Koa (Koawin est ): 13.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000846 Octanol/air (Koa) model: 14.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0296 Mackay model : 0.0634 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.1573 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.861 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0465 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8577 Log Koc: 3.933 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 = 1.301 (BCF = 20.01) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 1.61E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.991E+009 hours (2.496E+008 days) Half-Life from Model Lake : 6.535E+010 hours (2.723E+009 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 9.3e-007 1.72 1000 Water 13.6 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.141 1.3e+004 0 Persistence Time: 2.45e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight