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2-(4-Methylphenyl)-N-(4-phenoxyphenyl)-4-quinolinecarboxamide
Cc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)Nc4ccc(cc4)Oc5ccccc5
InChI=1S/C29H22N2O2/c1-20-11-13-21(14-12-20)28-19-26(25-9-5-6-10-27(25)31-28)29(32)30-22-15-17-24(18-16-22)33-23-7-3-2-4-8-23/h2-19H,1H3,(H,30,32)
JCLPKHCPYIPPEX-UHFFFAOYSA-N
CSID:1377183, http://www.chemspider.com/Chemical-Structure.1377183.html (accessed 07:42, 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) = 7.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.86 (Adapted Stein & Brown method) Melting Pt (deg C): 287.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-015 (Modified Grain method) Subcooled liquid VP: 1.84E-012 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): 0.001357 log Kow used: 7.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024024 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.351E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.22 (KowWin est) Log Kaw used: -13.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0674 Biowin2 (Non-Linear Model) : 0.9854 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0826 (months ) Biowin4 (Primary Survey Model) : 3.4455 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0574 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4251 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): 2.45E-010 Pa (1.84E-012 mm Hg) Log Koa (Koawin est ): 21.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+004 Octanol/air (Koa) model: 3.45E+008 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 = 29.6358 E-12 cm3/molecule-sec Half-Life = 0.361 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.331 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 : 3.909E+006 Log Koc: 6.592 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 = 4.513 (BCF = 3.255e+004) log Kow used: 7.22 (estimated) Volatilization from Water: Henry LC: 2.89E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.203E+012 hours (1.751E+011 days) Half-Life from Model Lake : 4.586E+013 hours (1.911E+012 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.00064 8.66 1000 Water 1.24 1.44e+003 1000 Soil 42.6 2.88e+003 1000 Sediment 56.2 1.3e+004 0 Persistence Time: 6.15e+003 hr
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