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3-(1H-Benzimidazol-2-yl)-8-[(diethylamino)methyl]-6-ethyl-7-hydroxy-4H-chromen-4-one
CCc1cc2c(=O)c(coc2c(c1O)CN(CC)CC)c3[nH]c4ccccc4n3
InChI=1S/C23H25N3O3/c1-4-14-11-15-21(28)17(23-24-18-9-7-8-10-19(18)25-23)13-29-22(15)16(20(14)27)12-26(5-2)6-3/h7-11,13,27H,4-6,12H2,1-3H3,(H,24,25)
ORWZCPHFOPHWOH-UHFFFAOYSA-N
CSID:961051, http://www.chemspider.com/Chemical-Structure.961051.html (accessed 05:04, Apr 27, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.34 (Adapted Stein & Brown method) Melting Pt (deg C): 275.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-015 (Modified Grain method) Subcooled liquid VP: 6.11E-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): 47.17 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3611 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.158E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -16.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6651 Biowin2 (Non-Linear Model) : 0.1836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9802 (months ) Biowin4 (Primary Survey Model) : 3.0210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1242 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2385 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): 8.15E-011 Pa (6.11E-013 mm Hg) Log Koa (Koawin est ): 20.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.68E+004 Octanol/air (Koa) model: 1.82E+008 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 = 160.9170 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.798 Hrs 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 : 7.487E+004 Log Koc: 4.874 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 = 1.573 (BCF = 37.45) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 3.61E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.209E+015 hours (1.337E+014 days) Half-Life from Model Lake : 3.501E+016 hours (1.459E+015 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 4.76e-006 0.991 1000 Water 8.44 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.79 1.3e+004 0 Persistence Time: 2.94e+003 hr
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