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6-Hexyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-4H-chromen-4-one
CCCCCCc1cc2c(cc1O)occ(c2=O)c3nc4ccccc4n3C
InChI=1S/C23H24N2O3/c1-3-4-5-6-9-15-12-16-21(13-20(15)26)28-14-17(22(16)27)23-24-18-10-7-8-11-19(18)25(23)2/h7-8,10-14,26H,3-6,9H2,1-2H3
SPIZJHSDPSUMRS-UHFFFAOYSA-N
CSID:4748629, http://www.chemspider.com/Chemical-Structure.4748629.html (accessed 08:22, Apr 26, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.66 (Adapted Stein & Brown method) Melting Pt (deg C): 251.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-014 (Modified Grain method) Subcooled liquid VP: 1.68E-011 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): 0.1742 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.09514 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.626E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -11.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9860 Biowin2 (Non-Linear Model) : 0.9420 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5665 (weeks-months) Biowin4 (Primary Survey Model) : 3.5997 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1677 Biowin6 (MITI Non-Linear Model): 0.0350 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4379 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): 2.24E-009 Pa (1.68E-011 mm Hg) Log Koa (Koawin est ): 17.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34E+003 Octanol/air (Koa) model: 1.6E+005 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 = 271.2407 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.392 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 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 : 9.933E+004 Log Koc: 4.997 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 = 2.941 (BCF = 873.2) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 2.48E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.581E+010 hours (1.909E+009 days) Half-Life from Model Lake : 4.997E+011 hours (2.082E+010 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.00573 0.695 1000 Water 4.35 900 1000 Soil 46.8 1.8e+003 1000 Sediment 48.9 8.1e+003 0 Persistence Time: 2.73e+003 hr
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