Try beta.chemspider
2-(4-Nitrophenyl)imidazo[2,1-b][1,3]benzothiazole
c1ccc2c(c1)n3cc(nc3s2)c4ccc(cc4)[N+](=O)[O-]
InChI=1S/C15H9N3O2S/c19-18(20)11-7-5-10(6-8-11)12-9-17-13-3-1-2-4-14(13)21-15(17)16-12/h1-9H
IHZHTMDQLGOMKV-UHFFFAOYSA-N
CSID:647957, http://www.chemspider.com/Chemical-Structure.647957.html (accessed 05:55, Jul 24, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.66 (Adapted Stein & Brown method) Melting Pt (deg C): 214.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-010 (Modified Grain method) Subcooled liquid VP: 2.22E-008 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): 0.1793 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0798 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.638E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -11.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3019 Biowin2 (Non-Linear Model) : 0.0243 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3770 (weeks-months) Biowin4 (Primary Survey Model) : 3.3133 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2801 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2369 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): 2.96E-006 Pa (2.22E-008 mm Hg) Log Koa (Koawin est ): 15.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01 Octanol/air (Koa) model: 480 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.7036 E-12 cm3/molecule-sec Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.404 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.891E+004 Log Koc: 4.461 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 = 2.332 (BCF = 214.8) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 1.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.231E+009 hours (3.846E+008 days) Half-Life from Model Lake : 1.007E+011 hours (4.196E+009 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 4.54e-005 6.81 1000 Water 11 900 1000 Soil 86.7 1.8e+003 1000 Sediment 2.26 8.1e+003 0 Persistence Time: 1.88e+003 hr
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