Try beta.chemspider
2-(4-Chlorophenyl)-N-(8-quinolinyl)acetamide
c1cc2cccnc2c(c1)NC(=O)Cc3ccc(cc3)Cl
InChI=1S/C17H13ClN2O/c18-14-8-6-12(7-9-14)11-16(21)20-15-5-1-3-13-4-2-10-19-17(13)15/h1-10H,11H2,(H,20,21)
LCJXHXDFCBMBOY-UHFFFAOYSA-N
CSID:2236401, http://www.chemspider.com/Chemical-Structure.2236401.html (accessed 23:13, Jul 5, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.12 (Adapted Stein & Brown method) Melting Pt (deg C): 205.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.96E-010 (Modified Grain method) Subcooled liquid VP: 6.51E-008 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): 2.234 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.463 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.391E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -11.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6887 Biowin2 (Non-Linear Model) : 0.5119 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2077 (months ) Biowin4 (Primary Survey Model) : 3.3911 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0114 Biowin6 (MITI Non-Linear Model): 0.0134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2102 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): 8.68E-006 Pa (6.51E-008 mm Hg) Log Koa (Koawin est ): 16.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.346 Octanol/air (Koa) model: 3.2E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.2399 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.684 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.764E+005 Log Koc: 5.247 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 = 2.689 (BCF = 488.9) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 4.72E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.137E+010 hours (8.904E+008 days) Half-Life from Model Lake : 2.331E+011 hours (9.713E+009 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 4.12e-006 3.37 1000 Water 7.88 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 6.16 1.3e+004 0 Persistence Time: 3.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight