3-(1H-Benzimidazol-2-yl)-8-ethoxy-2H-chromen-2-one
CCOc1cccc2c1oc(=O)c(c2)c3[nH]c4ccccc4n3
InChI=1S/C18H14N2O3/c1-2-22-15-9-5-6-11-10-12(18(21)23-16(11)15)17-19-13-7-3-4-8-14(13)20-17/h3-10H,2H2,1H3,(H,19,20)
LQFXQMBEOUDGMD-UHFFFAOYSA-N
CSID:844372, http://www.chemspider.com/Chemical-Structure.844372.html (accessed 14:31, Mar 28, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.71 (Adapted Stein & Brown method) Melting Pt (deg C): 242.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-012 (Modified Grain method) Subcooled liquid VP: 6.46E-010 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): 25.88 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4202 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.454E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -10.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9078 Biowin2 (Non-Linear Model) : 0.9932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6043 (weeks-months) Biowin4 (Primary Survey Model) : 3.7119 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4533 Biowin6 (MITI Non-Linear Model): 0.2261 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3908 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): 8.61E-008 Pa (6.46E-010 mm Hg) Log Koa (Koawin est ): 13.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.8 Octanol/air (Koa) model: 4.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.2838 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.505 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4928 Log Koc: 3.693 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 = 1.680 (BCF = 47.82) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 1.66E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.173E+008 hours (2.572E+007 days) Half-Life from Model Lake : 6.734E+009 hours (2.806E+008 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 0.0156 0.801 1000 Water 15.3 900 1000 Soil 84.2 1.8e+003 1000 Sediment 0.428 8.1e+003 0 Persistence Time: 1.36e+003 hr
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