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N-{4-[(3-{[(4-Methylphenyl)sulfonyl]amino}-2-quinoxalinyl)amino]phenyl}acetamide
Cc1ccc(cc1)S(=O)(=O)Nc2c(nc3ccccc3n2)Nc4ccc(cc4)NC(=O)C
InChI=1S/C23H21N5O3S/c1-15-7-13-19(14-8-15)32(30,31)28-23-22(26-20-5-3-4-6-21(20)27-23)25-18-11-9-17(10-12-18)24-16(2)29/h3-14H,1-2H3,(H,24,29)(H,25,26)(H,27,28)
YCSQUMADCPEGTB-UHFFFAOYSA-N
CSID:3740000, http://www.chemspider.com/Chemical-Structure.3740000.html (accessed 12:09, May 11, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 693.20 (Adapted Stein & Brown method) Melting Pt (deg C): 302.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-016 (Modified Grain method) Subcooled liquid VP: 2.54E-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): 2.283 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.69629 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.133E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -18.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5656 Biowin2 (Non-Linear Model) : 0.1208 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9462 (months ) Biowin4 (Primary Survey Model) : 3.2306 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5098 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6061 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): 3.39E-011 Pa (2.54E-013 mm Hg) Log Koa (Koawin est ): 22.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.86E+004 Octanol/air (Koa) model: 4.04E+009 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 = 210.8627 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 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 : 2.014E+005 Log Koc: 5.304 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 = 1.852 (BCF = 71.11) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 3.04E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.074E+017 hours (1.698E+016 days) Half-Life from Model Lake : 4.445E+018 hours (1.852E+017 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 1.2e-007 1.22 1000 Water 9.61 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.513 1.3e+004 0 Persistence Time: 2.79e+003 hr
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