6-Bromo-2-(4-ethoxyphenyl)-N,N-dimethyl-4-quinolinecarboxamide
CCOc1ccc(cc1)c2cc(c3cc(ccc3n2)Br)C(=O)N(C)C
InChI=1S/C20H19BrN2O2/c1-4-25-15-8-5-13(6-9-15)19-12-17(20(24)23(2)3)16-11-14(21)7-10-18(16)22-19/h5-12H,4H2,1-3H3
NMRPXEPEUCTXIF-UHFFFAOYSA-N
CSID:3694346, http://www.chemspider.com/Chemical-Structure.3694346.html (accessed 06:24, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.56 (Adapted Stein & Brown method) Melting Pt (deg C): 220.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.95E-011 (Modified Grain method) Subcooled liquid VP: 9.84E-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): 0.9675 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0752 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.317E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -12.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7892 Biowin2 (Non-Linear Model) : 0.6458 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0685 (months ) Biowin4 (Primary Survey Model) : 3.4007 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1293 Biowin6 (MITI Non-Linear Model): 0.0210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5299 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): 1.31E-006 Pa (9.84E-009 mm Hg) Log Koa (Koawin est ): 16.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.29 Octanol/air (Koa) model: 2.31E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.0536 E-12 cm3/molecule-sec Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.126 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.08E+004 Log Koc: 4.907 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 = 2.460 (BCF = 288.5) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 3.28E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.567E+011 hours (1.486E+010 days) Half-Life from Model Lake : 3.891E+012 hours (1.621E+011 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 2e-006 6.25 1000 Water 8.36 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.2 1.3e+004 0 Persistence Time: 2.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight