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1-(7-Methoxy-2-nitro-1-benzofuran-4-yl)ethanone
CC(=O)c1ccc(OC)c2oc(cc12)[N+]([O-])=O
InChI=1S/C11H9NO5/c1-6(13)7-3-4-9(16-2)11-8(7)5-10(17-11)12(14)15/h3-5H,1-2H3
UIDKVLTYECBAKV-UHFFFAOYSA-N
CSID:10517852, http://www.chemspider.com/Chemical-Structure.10517852.html (accessed 15:29, Jun 14, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.45 (Adapted Stein & Brown method) Melting Pt (deg C): 134.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-006 (Modified Grain method) Subcooled liquid VP: 6.67E-005 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): 180.5 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 440.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.001E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -8.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4693 Biowin2 (Non-Linear Model) : 0.2603 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4292 (weeks-months) Biowin4 (Primary Survey Model) : 3.4549 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1633 Biowin6 (MITI Non-Linear Model): 0.0161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0373 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): 0.00889 Pa (6.67E-005 mm Hg) Log Koa (Koawin est ): 10.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000337 Octanol/air (Koa) model: 0.00355 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.012 Mackay model : 0.0263 Octanol/air (Koa) model: 0.221 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.3943 E-12 cm3/molecule-sec Half-Life = 1.274 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.290 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0192 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 237.9 Log Koc: 2.376 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 = 0.091 (BCF = 1.232) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 2.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.027E+006 hours (1.678E+005 days) Half-Life from Model Lake : 4.393E+007 hours (1.83E+006 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 0.00208 30.6 1000 Water 21 900 1000 Soil 78.9 1.8e+003 1000 Sediment 0.0941 8.1e+003 0 Persistence Time: 1.48e+003 hr
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