1-[1-(4-Chlorophenyl)ethoxy]-3-[methyl(2-phenoxyethyl)amino]-2-propanol
CC(c1ccc(cc1)Cl)OCC(CN(C)CCOc2ccccc2)O
InChI=1S/C20H26ClNO3/c1-16(17-8-10-18(21)11-9-17)25-15-19(23)14-22(2)12-13-24-20-6-4-3-5-7-20/h3-11,16,19,23H,12-15H2,1-2H3
OCSMUQVEZDDREZ-UHFFFAOYSA-N
CSID:2269689, http://www.chemspider.com/Chemical-Structure.2269689.html (accessed 04:03, Apr 20, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.27 (Adapted Stein & Brown method) Melting Pt (deg C): 170.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-010 (Modified Grain method) Subcooled liquid VP: 9.67E-009 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): 92.58 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 178.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.583E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -12.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2580 Biowin2 (Non-Linear Model) : 0.0094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0488 (months ) Biowin4 (Primary Survey Model) : 3.0711 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1208 Biowin6 (MITI Non-Linear Model): 0.0215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4162 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): 1.29E-006 Pa (9.67E-009 mm Hg) Log Koa (Koawin est ): 15.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33 Octanol/air (Koa) model: 791 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.9346 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.764 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1686 Log Koc: 3.227 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 = 1.129 (BCF = 13.46) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 1.26E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.864E+010 hours (3.693E+009 days) Half-Life from Model Lake : 9.67E+011 hours (4.029E+010 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 6.78e-006 1.53 1000 Water 9.86 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.421 1.3e+004 0 Persistence Time: 2.76e+003 hr
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