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2-(4-Ethylphenyl)-N-(3-methylbutyl)-4-quinolinecarboxamide
CCc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)NCCC(C)C
InChI=1S/C23H26N2O/c1-4-17-9-11-18(12-10-17)22-15-20(23(26)24-14-13-16(2)3)19-7-5-6-8-21(19)25-22/h5-12,15-16H,4,13-14H2,1-3H3,(H,24,26)
MMPURMRSCOFYCF-UHFFFAOYSA-N
CSID:790733, http://www.chemspider.com/Chemical-Structure.790733.html (accessed 11:56, Apr 26, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.13 (Adapted Stein & Brown method) Melting Pt (deg C): 232.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-011 (Modified Grain method) Subcooled liquid VP: 2.19E-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): 0.04459 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.298E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -11.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8474 Biowin2 (Non-Linear Model) : 0.7953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3044 (weeks-months) Biowin4 (Primary Survey Model) : 3.4848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1243 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0650 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): 2.92E-007 Pa (2.19E-009 mm Hg) Log Koa (Koawin est ): 17.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.3 Octanol/air (Koa) model: 3.1E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.5826 E-12 cm3/molecule-sec Half-Life = 0.388 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.653 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.728E+005 Log Koc: 5.988 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 = 3.956 (BCF = 9039) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 2.17E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.022E+009 hours (2.093E+008 days) Half-Life from Model Lake : 5.479E+010 hours (2.283E+009 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.000537 9.31 1000 Water 3.12 900 1000 Soil 47.8 1.8e+003 1000 Sediment 49 8.1e+003 0 Persistence Time: 3.43e+003 hr
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