Try beta.chemspider
6-(4-Methoxyphenoxy)-5-nitroimidazo[2,1-b][1,3]thiazole
COc1ccc(cc1)Oc2c(n3ccsc3n2)[N+](=O)[O-]
InChI=1S/C12H9N3O4S/c1-18-8-2-4-9(5-3-8)19-10-11(15(16)17)14-6-7-20-12(14)13-10/h2-7H,1H3
YJLOZMVGOSTBBN-UHFFFAOYSA-N
CSID:1223700, http://www.chemspider.com/Chemical-Structure.1223700.html (accessed 05:41, Jun 13, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.47 (Adapted Stein & Brown method) Melting Pt (deg C): 197.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-009 (Modified Grain method) Subcooled liquid VP: 1.7E-007 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): 28 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.949 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.518E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -11.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5677 Biowin2 (Non-Linear Model) : 0.7028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2696 (weeks-months) Biowin4 (Primary Survey Model) : 3.4733 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0982 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3259 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): 2.27E-005 Pa (1.7E-007 mm Hg) Log Koa (Koawin est ): 14.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.132 Octanol/air (Koa) model: 48 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.827 Mackay model : 0.914 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.7920 E-12 cm3/molecule-sec Half-Life = 0.569 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.830 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 777.5 Log Koc: 2.891 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 = 1.376 (BCF = 23.77) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 6.27E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.594E+010 hours (6.64E+008 days) Half-Life from Model Lake : 1.739E+011 hours (7.244E+009 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 3.91e-006 13.7 1000 Water 14.4 900 1000 Soil 85.4 1.8e+003 1000 Sediment 0.173 8.1e+003 0 Persistence Time: 1.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight