2-[4-({[2-(Dimethylamino)ethyl]amino}methyl)-2-methoxyphenoxy]-N-(2-methyl-2-propanyl)acetamide
CC(C)(C)NC(=O)COc1ccc(cc1OC)CNCCN(C)C
InChI=1S/C18H31N3O3/c1-18(2,3)20-17(22)13-24-15-8-7-14(11-16(15)23-6)12-19-9-10-21(4)5/h7-8,11,19H,9-10,12-13H2,1-6H3,(H,20,22)
NQEMNWFJPNJSQQ-UHFFFAOYSA-N
CSID:3908320, http://www.chemspider.com/Chemical-Structure.3908320.html (accessed 13:43, Mar 28, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.45 (Adapted Stein & Brown method) Melting Pt (deg C): 197.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-009 (Modified Grain method) Subcooled liquid VP: 1.81E-007 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): 698.4 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76911 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.755E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -15.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8255 Biowin2 (Non-Linear Model) : 0.9288 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8405 (months ) Biowin4 (Primary Survey Model) : 3.3224 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3610 Biowin6 (MITI Non-Linear Model): 0.0590 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3006 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): 2.41E-005 Pa (1.81E-007 mm Hg) Log Koa (Koawin est ): 16.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.124 Octanol/air (Koa) model: 5.56E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.818 Mackay model : 0.909 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.9094 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.586 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5503 Log Koc: 3.741 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 = 0.223 (BCF = 1.67) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 1.71E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.29E+013 hours (2.621E+012 days) Half-Life from Model Lake : 6.862E+014 hours (2.859E+013 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 1.29e-009 1.17 1000 Water 40.4 1.44e+003 1000 Soil 59.5 2.88e+003 1000 Sediment 0.0911 1.3e+004 0 Persistence Time: 1.35e+003 hr
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