N-Cyclohexyl-2-(2-pyridinyl)-4-quinolinecarboxamide
c1ccc2c(c1)c(cc(n2)c3ccccn3)C(=O)NC4CCCCC4
InChI=1S/C21H21N3O/c25-21(23-15-8-2-1-3-9-15)17-14-20(19-12-6-7-13-22-19)24-18-11-5-4-10-16(17)18/h4-7,10-15H,1-3,8-9H2,(H,23,25)
GQRGCYKCDMQXEZ-UHFFFAOYSA-N
CSID:662745, http://www.chemspider.com/Chemical-Structure.662745.html (accessed 04:47, Apr 20, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.13 (Adapted Stein & Brown method) Melting Pt (deg C): 235.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.23E-012 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 2.079 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.726E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -14.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.535 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6453 Biowin2 (Non-Linear Model) : 0.3443 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1984 (months ) Biowin4 (Primary Survey Model) : 3.5563 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0043 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5102 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): 2.04E-007 Pa (1.53E-009 mm Hg) Log Koa (Koawin est ): 18.535 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.7 Octanol/air (Koa) model: 8.41E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.2521 E-12 cm3/molecule-sec Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.860 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 : 1.402E+005 Log Koc: 5.147 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 = 2.533 (BCF = 341.2) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 1.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.432E+012 hours (3.93E+011 days) Half-Life from Model Lake : 1.029E+014 hours (4.287E+012 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 4.69e-007 7.72 1000 Water 8.22 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 4 1.3e+004 0 Persistence Time: 2.98e+003 hr
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