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N-[4-(Diethylamino)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CCN(CC)c1ccc(cc1)NC(=O)COc2c(cccc2C)C
InChI=1S/C20H26N2O2/c1-5-22(6-2)18-12-10-17(11-13-18)21-19(23)14-24-20-15(3)8-7-9-16(20)4/h7-13H,5-6,14H2,1-4H3,(H,21,23)
MDYMDSWOVMXLOO-UHFFFAOYSA-N
CSID:808183, http://www.chemspider.com/Chemical-Structure.808183.html (accessed 12:52, Apr 25, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.03 (Adapted Stein & Brown method) Melting Pt (deg C): 204.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.23E-010 (Modified Grain method) Subcooled liquid VP: 7.35E-008 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): 0.3913 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33522 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.45E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.013E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -9.579 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.659 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8383 Biowin2 (Non-Linear Model) : 0.9041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9609 (months ) Biowin4 (Primary Survey Model) : 3.2343 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2675 Biowin6 (MITI Non-Linear Model): 0.0603 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1214 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): 9.8E-006 Pa (7.35E-008 mm Hg) Log Koa (Koawin est ): 14.659 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.306 Octanol/air (Koa) model: 112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.917 Mackay model : 0.961 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.2322 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.978 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.916E+004 Log Koc: 4.283 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 = 3.214 (BCF = 1636) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 6.45E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.64E+008 hours (6.834E+006 days) Half-Life from Model Lake : 1.789E+009 hours (7.455E+007 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.000418 1.96 1000 Water 5.86 1.44e+003 1000 Soil 72.9 2.88e+003 1000 Sediment 21.3 1.3e+004 0 Persistence Time: 3.58e+003 hr
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