Try beta.chemspider
2-[(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)methyl]imidazo[1,2-a]pyridine
c1ccn2cc(nc2c1)CSC3=NCCS3
InChI=1S/C11H11N3S2/c1-2-5-14-7-9(13-10(14)3-1)8-16-11-12-4-6-15-11/h1-3,5,7H,4,6,8H2
WXAQRAKHLPNLDV-UHFFFAOYSA-N
CSID:630527, http://www.chemspider.com/Chemical-Structure.630527.html (accessed 08:10, Jul 9, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.91 (Adapted Stein & Brown method) Melting Pt (deg C): 176.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.21E-008 (Modified Grain method) Subcooled liquid VP: 1.93E-006 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): 9.058 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.994 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.887E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -11.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6288 Biowin2 (Non-Linear Model) : 0.3700 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6481 (weeks-months) Biowin4 (Primary Survey Model) : 3.4880 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0048 Biowin6 (MITI Non-Linear Model): 0.0236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1116 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): 0.000257 Pa (1.93E-006 mm Hg) Log Koa (Koawin est ): 15.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0117 Octanol/air (Koa) model: 746 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.296 Mackay model : 0.483 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.6099 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.204 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.389 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7370 Log Koc: 3.867 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 = 2.384 (BCF = 242.1) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 8.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.122E+010 hours (4.675E+008 days) Half-Life from Model Lake : 1.224E+011 hours (5.1E+009 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 9.22e-007 2.41 1000 Water 10.9 900 1000 Soil 86.4 1.8e+003 1000 Sediment 2.64 8.1e+003 0 Persistence Time: 1.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight