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N-(2-Methoxy-5-nitrophenyl)-2-furamide
COc1ccc(cc1NC(=O)c2ccco2)[N+](=O)[O-]
InChI=1S/C12H10N2O5/c1-18-10-5-4-8(14(16)17)7-9(10)13-12(15)11-3-2-6-19-11/h2-7H,1H3,(H,13,15)
WOPZPUPZCZSCPU-UHFFFAOYSA-N
CSID:619765, http://www.chemspider.com/Chemical-Structure.619765.html (accessed 14:54, Apr 26, 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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.67 (Adapted Stein & Brown method) Melting Pt (deg C): 183.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-008 (Modified Grain method) Subcooled liquid VP: 9.92E-007 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): 206.2 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.698E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -10.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6597 Biowin2 (Non-Linear Model) : 0.8476 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3378 (weeks-months) Biowin4 (Primary Survey Model) : 3.6436 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1160 Biowin6 (MITI Non-Linear Model): 0.0110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4200 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): 0.000132 Pa (9.92E-007 mm Hg) Log Koa (Koawin est ): 12.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0227 Octanol/air (Koa) model: 1.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.45 Mackay model : 0.645 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.1549 E-12 cm3/molecule-sec Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.278 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 165 Log Koc: 2.217 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 = 0.744 (BCF = 5.545) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 2.85E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.327E+009 hours (1.386E+008 days) Half-Life from Model Lake : 3.629E+010 hours (1.512E+009 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 6.01e-006 6.56 1000 Water 25.3 900 1000 Soil 74.6 1.8e+003 1000 Sediment 0.0857 8.1e+003 0 Persistence Time: 1.36e+003 hr
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