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- Double-bond stereo
(2Z)-6,7-Dimethyl-2-{[5-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-furyl]methylene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
Cc1cc2c(cc1C)n3c(=O)/c(=C/c4ccc(o4)c5ccc6c(c5)COC6=O)/sc3n2
InChI=1S/C24H16N2O4S/c1-12-7-18-19(8-13(12)2)26-22(27)21(31-24(26)25-18)10-16-4-6-20(30-16)14-3-5-17-15(9-14)11-29-23(17)28/h3-10H,11H2,1-2H3/b21-10-
YPNZALKLLPWEFI-FBHDLOMBSA-N
CSID:4593902, http://www.chemspider.com/Chemical-Structure.4593902.html (accessed 15:15, Jun 14, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.56 (Adapted Stein & Brown method) Melting Pt (deg C): 298.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11E-016 (Modified Grain method) Subcooled liquid VP: 4.59E-013 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): 0.175 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016625 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.78E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.324E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -11.944 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8271 Biowin2 (Non-Linear Model) : 0.8964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2428 (months ) Biowin4 (Primary Survey Model) : 3.3215 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1279 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4845 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): 6.12E-011 Pa (4.59E-013 mm Hg) Log Koa (Koawin est ): 16.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.9E+004 Octanol/air (Koa) model: 1.24E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.5121 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.627 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.293E+005 Log Koc: 5.112 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 = 2.966 (BCF = 924.1) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 2.78E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.359E+010 hours (1.816E+009 days) Half-Life from Model Lake : 4.756E+011 hours (1.982E+010 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.0177 0.802 1000 Water 10.3 1.44e+003 1000 Soil 71.4 2.88e+003 1000 Sediment 18.4 1.3e+004 0 Persistence Time: 2.03e+003 hr
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