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7,8-Dimethyl-N-{2-[(3-methylphenyl)carbamoyl]-1-benzofuran-3-yl}-4-oxo-4H-chromene-2-carboxamide
Cc1cccc(c1)NC(=O)c2c(c3ccccc3o2)NC(=O)c4cc(=O)c5ccc(c(c5o4)C)C
InChI=1S/C28H22N2O5/c1-15-7-6-8-18(13-15)29-28(33)26-24(20-9-4-5-10-22(20)34-26)30-27(32)23-14-21(31)19-12-11-16(2)17(3)25(19)35-23/h4-14H,1-3H3,(H,29,33)(H,30,32)
VIJXOTZMBAUKKM-UHFFFAOYSA-N
CSID:12261991, http://www.chemspider.com/Chemical-Structure.12261991.html (accessed 23:39, Jun 1, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 745.23 (Adapted Stein & Brown method) Melting Pt (deg C): 327.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.88E-018 (Modified Grain method) Subcooled liquid VP: 1.01E-014 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): 0.06117 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00069926 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.893E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -15.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2485 Biowin2 (Non-Linear Model) : 0.9950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7547 (months ) Biowin4 (Primary Survey Model) : 3.4349 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1033 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6567 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): 1.35E-012 Pa (1.01E-014 mm Hg) Log Koa (Koawin est ): 20.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+006 Octanol/air (Koa) model: 4.33E+007 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 = 244.6246 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs 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 : 7.653E+004 Log Koc: 4.884 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 = 2.321 (BCF = 209.4) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 1.42E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.905E+013 hours (3.711E+012 days) Half-Life from Model Lake : 9.715E+014 hours (4.048E+013 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 0.00802 1.02 1000 Water 7.14 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 22.3 1.3e+004 0 Persistence Time: 2.88e+003 hr
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