Try beta.chemspider
4-Chloro-N-{3-[(3,5-dimethylphenyl)amino]-2-quinoxalinyl}benzenesulfonamide
Cc1cc(cc(c1)Nc2c(nc3ccccc3n2)NS(=O)(=O)c4ccc(cc4)Cl)C
InChI=1S/C22H19ClN4O2S/c1-14-11-15(2)13-17(12-14)24-21-22(26-20-6-4-3-5-19(20)25-21)27-30(28,29)18-9-7-16(23)8-10-18/h3-13H,1-2H3,(H,24,25)(H,26,27)
GCWTUFJNQKYKFO-UHFFFAOYSA-N
CSID:877352, http://www.chemspider.com/Chemical-Structure.877352.html (accessed 01:53, Jul 4, 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) = 5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.06 (Adapted Stein & Brown method) Melting Pt (deg C): 261.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-013 (Modified Grain method) Subcooled liquid VP: 5.78E-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): 0.04285 log Kow used: 5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.080554 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.035E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.40 (KowWin est) Log Kaw used: -13.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2318 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7379 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8037 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5719 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6373 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): 7.71E-009 Pa (5.78E-011 mm Hg) Log Koa (Koawin est ): 18.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 389 Octanol/air (Koa) model: 6.95E+005 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 = 333.1429 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.117 Min 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 : 3.834E+005 Log Koc: 5.584 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 = 3.457 (BCF = 2867) log Kow used: 5.40 (estimated) Volatilization from Water: Henry LC: 2.17E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.653E+011 hours (2.355E+010 days) Half-Life from Model Lake : 6.167E+012 hours (2.569E+011 days) Removal In Wastewater Treatment: Total removal: 86.88 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.15 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 7.47e-005 0.771 1000 Water 2.17 4.32e+003 1000 Soil 73.2 8.64e+003 1000 Sediment 24.6 3.89e+004 0 Persistence Time: 1.06e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight