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2-(2-Chlorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-4-quinolinecarboxamide
COc1ccc(cc1)CCNC(=O)c2cc(nc3c2cccc3)c4ccccc4Cl
InChI=1S/C25H21ClN2O2/c1-30-18-12-10-17(11-13-18)14-15-27-25(29)21-16-24(20-7-2-4-8-22(20)26)28-23-9-5-3-6-19(21)23/h2-13,16H,14-15H2,1H3,(H,27,29)
NUEUQSNEDXWPGN-UHFFFAOYSA-N
CSID:1619428, http://www.chemspider.com/Chemical-Structure.1619428.html (accessed 00:10, Jul 6, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.62 (Adapted Stein & Brown method) Melting Pt (deg C): 268.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-014 (Modified Grain method) Subcooled liquid VP: 2.4E-011 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): 0.01664 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.058193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.698E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: -14.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7634 Biowin2 (Non-Linear Model) : 0.6433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8841 (months ) Biowin4 (Primary Survey Model) : 3.2949 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0992 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3720 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): 3.2E-009 Pa (2.4E-011 mm Hg) Log Koa (Koawin est ): 20.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 937 Octanol/air (Koa) model: 2.94E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.8307 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.801 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.798E+006 Log Koc: 6.447 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 = 3.952 (BCF = 8959) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 2.24E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.337E+012 hours (2.224E+011 days) Half-Life from Model Lake : 5.822E+013 hours (2.426E+012 days) Removal In Wastewater Treatment: Total removal: 92.32 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.55 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 3.98e-005 5.6 1000 Water 2.3 1.44e+003 1000 Soil 49.7 2.88e+003 1000 Sediment 48 1.3e+004 0 Persistence Time: 5.29e+003 hr
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