2-Ethyl-N-[1-(2-ethylbutanoyl)-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl]-N-phenylbutanamide
CCC(CC)C(=O)N1c2ccccc2C(CC1C)N(c3ccccc3)C(=O)C(CC)CC
InChI=1S/C28H38N2O2/c1-6-21(7-2)27(31)29-20(5)19-26(24-17-13-14-18-25(24)29)30(23-15-11-10-12-16-23)28(32)22(8-3)9-4/h10-18,20-22,26H,6-9,19H2,1-5H3
DWSBHSMKMDMHMO-UHFFFAOYSA-N
CSID:4396101, http://www.chemspider.com/Chemical-Structure.4396101.html (accessed 07:27, Mar 29, 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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.37 (Adapted Stein & Brown method) Melting Pt (deg C): 237.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.51E-012 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 0.01213 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0048855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.069E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -6.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0890 Biowin2 (Non-Linear Model) : 0.9823 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1523 (months ) Biowin4 (Primary Survey Model) : 3.6364 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1329 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6134 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): 1.69E-007 Pa (1.27E-009 mm Hg) Log Koa (Koawin est ): 13.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.7 Octanol/air (Koa) model: 2.48 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.1475 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.883 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.602E+006 Log Koc: 6.205 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 = 3.976 (BCF = 9464) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 2.85E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.283E+005 hours (1.785E+004 days) Half-Life from Model Lake : 4.672E+006 hours (1.947E+005 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 0.0366 3.77 1000 Water 2.72 1.44e+003 1000 Soil 38.4 2.88e+003 1000 Sediment 58.9 1.3e+004 0 Persistence Time: 4.05e+003 hr
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