Try beta.chemspider
6-Chloro-N-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}imidazo[2,1-b][1,3]thiazole-5-sulfonamide
CN(C)CCc1c[nH]c2c1cc(cc2)NS(=O)(=O)c3c(nc4n3ccs4)Cl
InChI=1S/C17H18ClN5O2S2/c1-22(2)6-5-11-10-19-14-4-3-12(9-13(11)14)21-27(24,25)16-15(18)20-17-23(16)7-8-26-17/h3-4,7-10,19,21H,5-6H2,1-2H3
RZAXUKVIIWUIOM-UHFFFAOYSA-N
CSID:8378062, http://www.chemspider.com/Chemical-Structure.8378062.html (accessed 13:37, May 21, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.16 (Adapted Stein & Brown method) Melting Pt (deg C): 278.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-014 (Modified Grain method) Subcooled liquid VP: 6.51E-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): 6.781 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4151 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.70E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.637E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -17.716 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2127 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7261 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7142 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5839 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4686 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): 8.68E-010 Pa (6.51E-012 mm Hg) Log Koa (Koawin est ): 20.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46E+003 Octanol/air (Koa) model: 8.24E+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 = 280.3625 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.468 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 : 1.65E+005 Log Koc: 5.217 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 = 1.467 (BCF = 29.33) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 4.7E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.565E+016 hours (1.069E+015 days) Half-Life from Model Lake : 2.798E+017 hours (1.166E+016 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 2.94e-008 0.916 1000 Water 8.35 4.32e+003 1000 Soil 91.5 8.64e+003 1000 Sediment 0.148 3.89e+004 0 Persistence Time: 5.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight