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(2-Butyl-5-nitro-1-benzofuran-3-yl)(4-methoxyphenyl)methanone
CCCCc1c(c2cc(ccc2o1)N(=O)=O)C(=O)c3ccc(cc3)OC
InChI=1S/C20H19NO5/c1-3-4-5-18-19(20(22)13-6-9-15(25-2)10-7-13)16-12-14(21(23)24)8-11-17(16)26-18/h6-12H,3-5H2,1-2H3
WYALRXZJYXWYGR-UHFFFAOYSA-N
CSID:11481290, http://www.chemspider.com/Chemical-Structure.11481290.html (accessed 00:40, Apr 30, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.41 (Adapted Stein & Brown method) Melting Pt (deg C): 203.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-009 (Modified Grain method) Subcooled liquid VP: 8.07E-008 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): 0.03882 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.071092 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.246E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -8.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5761 Biowin2 (Non-Linear Model) : 0.4251 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3916 (weeks-months) Biowin4 (Primary Survey Model) : 3.4850 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1123 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8065 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): 1.08E-005 Pa (8.07E-008 mm Hg) Log Koa (Koawin est ): 13.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.279 Octanol/air (Koa) model: 21.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5144 E-12 cm3/molecule-sec Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.501 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.908E+004 Log Koc: 4.771 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 = 2.781 (BCF = 604.3) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 1.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.655E+006 hours (4.023E+005 days) Half-Life from Model Lake : 1.053E+008 hours (4.388E+006 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 9 1000 Water 4.94 900 1000 Soil 56.3 1.8e+003 1000 Sediment 38.8 8.1e+003 0 Persistence Time: 2.84e+003 hr
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