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- Double-bond stereo
(2Z)-2-[(5-Methyl-2-furyl)methylene][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
Cc1ccc(o1)/C=c\2/c(=O)n3c4ccccc4nc3s2
InChI=1S/C15H10N2O2S/c1-9-6-7-10(19-9)8-13-14(18)17-12-5-3-2-4-11(12)16-15(17)20-13/h2-8H,1H3/b13-8-
WAUBSKZUFWHLFY-JYRVWZFOSA-N
CSID:799941, http://www.chemspider.com/Chemical-Structure.799941.html (accessed 22:44, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.28 (Adapted Stein & Brown method) Melting Pt (deg C): 201.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-009 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 10.18 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.635 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.437E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -8.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6678 Biowin2 (Non-Linear Model) : 0.3958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5004 (weeks-months) Biowin4 (Primary Survey Model) : 3.3719 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0308 Biowin6 (MITI Non-Linear Model): 0.0103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1818 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): 1.45E-005 Pa (1.09E-007 mm Hg) Log Koa (Koawin est ): 11.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.206 Octanol/air (Koa) model: 0.232 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.882 Mackay model : 0.943 Octanol/air (Koa) model: 0.949 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 329.9530 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.340 Min 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4236 Log Koc: 3.627 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 = 2.171 (BCF = 148.1) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 1.39E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.077E+006 hours (2.949E+005 days) Half-Life from Model Lake : 7.721E+007 hours (3.217E+006 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.0087 0.734 1000 Water 13 900 1000 Soil 85.4 1.8e+003 1000 Sediment 1.62 8.1e+003 0 Persistence Time: 1.55e+003 hr
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