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5-[(4-Methylphenyl)sulfonyl]imidazo[1',2':1,6]pyrido[2,3-b]quinoxalin-4-amine
Cc1ccc(cc1)S(=O)(=O)c2c(c3nccn3c4c2nc5ccccc5n4)N
InChI=1S/C20H15N5O2S/c1-12-6-8-13(9-7-12)28(26,27)18-16(21)19-22-10-11-25(19)20-17(18)23-14-4-2-3-5-15(14)24-20/h2-11H,21H2,1H3
HYXKTHDUWYMDRJ-UHFFFAOYSA-N
CSID:332699, http://www.chemspider.com/Chemical-Structure.332699.html (accessed 12:52, May 1, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.41 (Adapted Stein & Brown method) Melting Pt (deg C): 287.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-015 (Modified Grain method) Subcooled liquid VP: 1.9E-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): 0.6171 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1026 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.926E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -19.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.164 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2742 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3294 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4067 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4805 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7678 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): 2.53E-010 Pa (1.9E-012 mm Hg) Log Koa (Koawin est ): 22.164 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E+004 Octanol/air (Koa) model: 3.58E+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 = 58.1567 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.207 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 : 7.213E+004 Log Koc: 4.858 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 = 1.690 (BCF = 49) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 2.11E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.476E+017 hours (2.282E+016 days) Half-Life from Model Lake : 5.974E+018 hours (2.489E+017 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 4.18e-009 4.41 1000 Water 6.25 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 0.228 3.89e+004 0 Persistence Time: 6.77e+003 hr
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