N-(4-Ethylbenzyl)-2-(2-methoxyphenyl)ethanamine
CCc1ccc(cc1)CNCCc2ccccc2OC
InChI=1S/C18H23NO/c1-3-15-8-10-16(11-9-15)14-19-13-12-17-6-4-5-7-18(17)20-2/h4-11,19H,3,12-14H2,1-2H3
ZJXROLFTOMMAQX-UHFFFAOYSA-N
CSID:2152769, http://www.chemspider.com/Chemical-Structure.2152769.html (accessed 20:44, Apr 19, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.01 (Adapted Stein & Brown method) Melting Pt (deg C): 127.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-006 (Modified Grain method) Subcooled liquid VP: 3.53E-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): 20.82 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3765 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.720E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -6.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0144 Biowin2 (Non-Linear Model) : 0.9758 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4205 (weeks-months) Biowin4 (Primary Survey Model) : 3.4424 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0881 Biowin6 (MITI Non-Linear Model): 0.0408 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0439 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): 0.00471 Pa (3.53E-005 mm Hg) Log Koa (Koawin est ): 10.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000637 Octanol/air (Koa) model: 0.0205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0225 Mackay model : 0.0485 Octanol/air (Koa) model: 0.621 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.5515 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.092 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0355 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.093E+004 Log Koc: 4.959 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 = 2.866 (BCF = 734) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 1.25E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.688E+004 hours (3203 days) Half-Life from Model Lake : 8.388E+005 hours (3.495E+004 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.0418 2.18 1000 Water 12.1 900 1000 Soil 75.7 1.8e+003 1000 Sediment 12.2 8.1e+003 0 Persistence Time: 1.53e+003 hr
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