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N-[(4-Acetylphenyl)carbamothioyl]-2-phenyl-4-quinolinecarboxamide
CC(=O)c1ccc(cc1)NC(=S)NC(=O)c2cc(nc3c2cccc3)c4ccccc4
InChI=1S/C25H19N3O2S/c1-16(29)17-11-13-19(14-12-17)26-25(31)28-24(30)21-15-23(18-7-3-2-4-8-18)27-22-10-6-5-9-20(21)22/h2-15H,1H3,(H2,26,28,30,31)
LRGAKUBJHHLLFS-UHFFFAOYSA-N
CSID:862270, http://www.chemspider.com/Chemical-Structure.862270.html (accessed 11:00, Apr 28, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.50 (Adapted Stein & Brown method) Melting Pt (deg C): 292.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-015 (Modified Grain method) Subcooled liquid VP: 9.62E-013 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): 0.1007 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023908 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.99E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.615E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -16.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1002 Biowin2 (Non-Linear Model) : 0.9758 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1500 (months ) Biowin4 (Primary Survey Model) : 3.6274 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0673 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8890 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): 1.28E-010 Pa (9.62E-013 mm Hg) Log Koa (Koawin est ): 21.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.34E+004 Octanol/air (Koa) model: 6.9E+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 = 55.8864 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.297 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 : 1.899E+004 Log Koc: 4.278 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 = 2.359 (BCF = 228.5) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 9.99E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.209E+015 hours (5.037E+013 days) Half-Life from Model Lake : 1.319E+016 hours (5.495E+014 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 7.64e-006 4.59 1000 Water 5.92 1.44e+003 1000 Soil 73.5 2.88e+003 1000 Sediment 20.6 1.3e+004 0 Persistence Time: 3.58e+003 hr
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