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2-Methyl-3-(1-methyl-1H-benzimidazol-2-yl)-4-oxo-4H-chromen-7-yl 2-furoate
Cc1c(c(=O)c2ccc(cc2o1)OC(=O)c3ccco3)c4nc5ccccc5n4C
InChI=1S/C23H16N2O5/c1-13-20(22-24-16-6-3-4-7-17(16)25(22)2)21(26)15-10-9-14(12-19(15)29-13)30-23(27)18-8-5-11-28-18/h3-12H,1-2H3
JKMVYIRIDKEFSM-UHFFFAOYSA-N
CSID:961058, http://www.chemspider.com/Chemical-Structure.961058.html (accessed 15:52, May 21, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.59 (Adapted Stein & Brown method) Melting Pt (deg C): 255.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-013 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 1.127 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57059 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.753E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -11.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8698 Biowin2 (Non-Linear Model) : 0.9608 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3740 (weeks-months) Biowin4 (Primary Survey Model) : 3.5539 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2607 Biowin6 (MITI Non-Linear Model): 0.0395 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3194 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): 1.63E-008 Pa (1.22E-010 mm Hg) Log Koa (Koawin est ): 15.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 184 Octanol/air (Koa) model: 322 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 = 129.7542 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.989 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.249992 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min 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 : 1.52E+004 Log Koc: 4.182 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E+000 L/mol-sec Kb Half-Life at pH 8: 1.373 days Kb Half-Life at pH 7: 13.730 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.554 (BCF = 35.81) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 1.95E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.008E+009 hours (2.503E+008 days) Half-Life from Model Lake : 6.554E+010 hours (2.731E+009 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.00793 0.335 1000 Water 14.2 900 1000 Soil 82.2 1.8e+003 1000 Sediment 3.52 8.1e+003 0 Persistence Time: 1.36e+003 hr
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