Try beta.chemspider
N,N-Diethyl-4-{[methyl(2-phenylethyl)amino]methyl}aniline
CCN(CC)c1ccc(cc1)CN(C)CCc2ccccc2
InChI=1S/C20H28N2/c1-4-22(5-2)20-13-11-19(12-14-20)17-21(3)16-15-18-9-7-6-8-10-18/h6-14H,4-5,15-17H2,1-3H3
BKIPUJWWZUYCKF-UHFFFAOYSA-N
CSID:1151289, http://www.chemspider.com/Chemical-Structure.1151289.html (accessed 08:54, Apr 30, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.03 (Adapted Stein & Brown method) Melting Pt (deg C): 131.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-006 (Modified Grain method) Subcooled liquid VP: 1.81E-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): 8.873 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.665 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.85E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.770E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -6.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.322 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3786 Biowin2 (Non-Linear Model) : 0.0366 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9816 (months ) Biowin4 (Primary Survey Model) : 2.7804 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2274 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2442 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): 0.00241 Pa (1.81E-005 mm Hg) Log Koa (Koawin est ): 11.322 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00124 Octanol/air (Koa) model: 0.0515 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.043 Mackay model : 0.0905 Octanol/air (Koa) model: 0.805 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 288.8859 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.658 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.462E+004 Log Koc: 4.927 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 = 3.060 (BCF = 1147) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 8.85E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.139E+005 hours (4746 days) Half-Life from Model Lake : 1.243E+006 hours (5.178E+004 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.0132 0.888 1000 Water 8.66 1.44e+003 1000 Soil 71 2.88e+003 1000 Sediment 20.3 1.3e+004 0 Persistence Time: 2.39e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight