Try beta.chemspider
6-[(2-Pyrimidinylsulfanyl)methyl]imidazo[2,1-b][1,3]thiazole
c1cnc(nc1)SCc2cn3ccsc3n2
InChI=1S/C10H8N4S2/c1-2-11-9(12-3-1)16-7-8-6-14-4-5-15-10(14)13-8/h1-6H,7H2
OVBZIYNXQXTPNC-UHFFFAOYSA-N
CSID:3647116, http://www.chemspider.com/Chemical-Structure.3647116.html (accessed 17:46, Jul 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.82 (Adapted Stein & Brown method) Melting Pt (deg C): 181.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-008 (Modified Grain method) Subcooled liquid VP: 1.31E-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): 225 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1682.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.487E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -10.604 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6293 Biowin2 (Non-Linear Model) : 0.3734 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6504 (weeks-months) Biowin4 (Primary Survey Model) : 3.4895 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0330 Biowin6 (MITI Non-Linear Model): 0.0172 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2562 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): 0.000175 Pa (1.31E-006 mm Hg) Log Koa (Koawin est ): 12.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0172 Octanol/air (Koa) model: 2.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.383 Mackay model : 0.579 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.1620 E-12 cm3/molecule-sec Half-Life = 0.409 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.906 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 798.8 Log Koc: 2.902 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 = 1.131 (BCF = 13.53) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 6.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.515E+009 hours (6.312E+007 days) Half-Life from Model Lake : 1.653E+010 hours (6.886E+008 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 9.5e-006 9.81 1000 Water 17.3 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 1.6e+003 hr
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