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2-(2,4-Dichlorophenyl)-N-(2-methoxybenzyl)ethanamine
COc1ccccc1CNCCc2ccc(cc2Cl)Cl
InChI=1S/C16H17Cl2NO/c1-20-16-5-3-2-4-13(16)11-19-9-8-12-6-7-14(17)10-15(12)18/h2-7,10,19H,8-9,11H2,1H3
FRPRWTVXNNBDEH-UHFFFAOYSA-N
CSID:1617566, http://www.chemspider.com/Chemical-Structure.1617566.html (accessed 19:35, Jul 7, 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): 388.20 (Adapted Stein & Brown method) Melting Pt (deg C): 140.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-006 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 7.388 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3056 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.67E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.078E-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: -6.719 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5754 Biowin2 (Non-Linear Model) : 0.1836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9919 (months ) Biowin4 (Primary Survey Model) : 3.1213 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0260 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4639 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): 0.00215 Pa (1.61E-005 mm Hg) Log Koa (Koawin est ): 11.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0014 Octanol/air (Koa) model: 0.0975 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0481 Mackay model : 0.101 Octanol/air (Koa) model: 0.886 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.7229 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.149 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0743 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.781E+004 Log Koc: 4.891 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 = 3.059 (BCF = 1145) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 4.67E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.208E+005 hours (9201 days) Half-Life from Model Lake : 2.409E+006 hours (1.004E+005 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 0.0143 2.3 1000 Water 7.48 1.44e+003 1000 Soil 75 2.88e+003 1000 Sediment 17.5 1.3e+004 0 Persistence Time: 2.87e+003 hr
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