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2-(4-Chlorophenyl)-N-(4-ethoxybenzyl)ethanamine
CCOc1ccc(cc1)CNCCc2ccc(cc2)Cl
InChI=1S/C17H20ClNO/c1-2-20-17-9-5-15(6-10-17)13-19-12-11-14-3-7-16(18)8-4-14/h3-10,19H,2,11-13H2,1H3
VEKWQWVTJWDELP-UHFFFAOYSA-N
CSID:1512640, http://www.chemspider.com/Chemical-Structure.1512640.html (accessed 14:00, May 17, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.11 (Adapted Stein & Brown method) Melting Pt (deg C): 129.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-006 (Modified Grain method) Subcooled liquid VP: 2.38E-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): 13.14 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7423 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.37E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.239E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -6.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7676 Biowin2 (Non-Linear Model) : 0.6928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2436 (months ) Biowin4 (Primary Survey Model) : 3.3161 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1382 Biowin6 (MITI Non-Linear Model): 0.0313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1310 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): 0.00317 Pa (2.38E-005 mm Hg) Log Koa (Koawin est ): 11.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000945 Octanol/air (Koa) model: 0.0385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.033 Mackay model : 0.0703 Octanol/air (Koa) model: 0.755 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.5623 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): 0.0517 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.503E+004 Log Koc: 4.930 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 = 2.941 (BCF = 872.1) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 8.37E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.191E+005 hours (4962 days) Half-Life from Model Lake : 1.299E+006 hours (5.413E+004 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.0213 2.18 1000 Water 8.57 1.44e+003 1000 Soil 77.1 2.88e+003 1000 Sediment 14.3 1.3e+004 0 Persistence Time: 2.55e+003 hr
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