7-Chloro-1-(2,6-difluorophenyl)-3H-[1,3]thiazolo[3,4-a]benzimidazole
c1cc(c(c(c1)F)C2n3c4cc(ccc4nc3CS2)Cl)F
InChI=1S/C15H9ClF2N2S/c16-8-4-5-11-12(6-8)20-13(19-11)7-21-15(20)14-9(17)2-1-3-10(14)18/h1-6,15H,7H2
AYHMQULRXBSYMV-UHFFFAOYSA-N
CSID:340993, http://www.chemspider.com/Chemical-Structure.340993.html (accessed 08:39, Mar 29, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.93 (Adapted Stein & Brown method) Melting Pt (deg C): 188.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-008 (Modified Grain method) Subcooled liquid VP: 5.23E-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): 1.316 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.71701 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.259E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -6.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2085 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4654 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2437 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2233 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1130 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): 6.97E-005 Pa (5.23E-007 mm Hg) Log Koa (Koawin est ): 11.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.043 Octanol/air (Koa) model: 0.0745 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.608 Mackay model : 0.775 Octanol/air (Koa) model: 0.856 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.1158 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.133E+005 Log Koc: 5.054 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 = 2.759 (BCF = 573.8) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 2.49E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.224E+005 hours (1.76E+004 days) Half-Life from Model Lake : 4.608E+006 hours (1.92E+005 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.00943 5.34 1000 Water 4 4.32e+003 1000 Soil 90 8.64e+003 1000 Sediment 5.95 3.89e+004 0 Persistence Time: 7.46e+003 hr
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