N-{3-[(2-Cyanoethyl)(ethyl)amino]-4-methoxyphenyl}acetamide
CCN(CCC#N)c1cc(ccc1OC)NC(=O)C
InChI=1S/C14H19N3O2/c1-4-17(9-5-8-15)13-10-12(16-11(2)18)6-7-14(13)19-3/h6-7,10H,4-5,9H2,1-3H3,(H,16,18)
GMJYHCWSTTTWRT-UHFFFAOYSA-N
CSID:79444, http://www.chemspider.com/Chemical-Structure.79444.html (accessed 13:28, May 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.44 (Adapted Stein & Brown method) Melting Pt (deg C): 187.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-008 (Modified Grain method) Subcooled liquid VP: 6.38E-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): 762.5 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 954.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.817E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -12.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0669 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1722 (months ) Biowin4 (Primary Survey Model) : 3.4001 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4175 Biowin6 (MITI Non-Linear Model): 0.1534 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0757 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): 8.51E-005 Pa (6.38E-007 mm Hg) Log Koa (Koawin est ): 14.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0353 Octanol/air (Koa) model: 32.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.56 Mackay model : 0.738 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.0457 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.608 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 185.8 Log Koc: 2.269 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 = 0.349 (BCF = 2.234) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 4.24E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.232E+011 hours (9.301E+009 days) Half-Life from Model Lake : 2.435E+012 hours (1.015E+011 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.12e-007 1.22 1000 Water 37.5 1.44e+003 1000 Soil 62.4 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.42e+003 hr
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