N-(2-Methyl-2-propanyl)-4-[5-(2-pyridinylamino)-3-quinolinyl]benzenesulfonamide
CC(C)(C)NS(=O)(=O)c1ccc(cc1)c2cc3c(cccc3Nc4ccccn4)nc2
InChI=1S/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)
GJTCKUKIFXWJKG-UHFFFAOYSA-N
CSID:20581223, http://www.chemspider.com/Chemical-Structure.20581223.html (accessed 20:40, Apr 19, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.06 (Adapted Stein & Brown method) Melting Pt (deg C): 264.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.99E-014 (Modified Grain method) Subcooled liquid VP: 3.79E-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): 0.1347 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.798E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -15.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.514 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0306 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6821 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9431 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5902 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6142 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): 5.05E-009 Pa (3.79E-011 mm Hg) Log Koa (Koawin est ): 20.514 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 594 Octanol/air (Koa) model: 8.02E+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 = 172.4389 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.744 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 : 4.409E+006 Log Koc: 6.644 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 = 3.045 (BCF = 1110) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 5.43E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.242E+014 hours (9.344E+012 days) Half-Life from Model Lake : 2.446E+015 hours (1.019E+014 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 3.47e-007 1.49 1000 Water 3.12 4.32e+003 1000 Soil 85.8 8.64e+003 1000 Sediment 11.1 3.89e+004 0 Persistence Time: 9.15e+003 hr
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