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2-(5-Chloro-2-ethoxybenzylidene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
CCOc1ccc(cc1C=c2c(=O)n3c4ccccc4nc3s2)Cl
InChI=1S/C18H13ClN2O2S/c1-2-23-15-8-7-12(19)9-11(15)10-16-17(22)21-14-6-4-3-5-13(14)20-18(21)24-16/h3-10H,2H2,1H3
MJYYPFQYILWMBV-UHFFFAOYSA-N
CSID:2163166, http://www.chemspider.com/Chemical-Structure.2163166.html (accessed 05:32, Jun 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.78 (Adapted Stein & Brown method) Melting Pt (deg C): 230.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-011 (Modified Grain method) Subcooled liquid VP: 2.83E-009 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): 0.2865 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11455 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.35E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.835E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -9.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5272 Biowin2 (Non-Linear Model) : 0.1388 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1459 (months ) Biowin4 (Primary Survey Model) : 3.2447 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0345 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1833 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): 3.77E-007 Pa (2.83E-009 mm Hg) Log Koa (Koawin est ): 14.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95 Octanol/air (Koa) model: 87.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.4912 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.047E+004 Log Koc: 4.020 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 = 3.171 (BCF = 1483) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 7.35E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.505E+008 hours (6.27E+006 days) Half-Life from Model Lake : 1.642E+009 hours (6.84E+007 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 0.00806 0.979 1000 Water 7.09 1.44e+003 1000 Soil 69.8 2.88e+003 1000 Sediment 23.1 1.3e+004 0 Persistence Time: 2.88e+003 hr
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