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5-(4-Nitrophenyl)-N-(1,3-thiazol-2-yl)-2-furamide
c1cc(ccc1c2ccc(o2)C(=O)Nc3nccs3)[N+](=O)[O-]
InChI=1S/C14H9N3O4S/c18-13(16-14-15-7-8-22-14)12-6-5-11(21-12)9-1-3-10(4-2-9)17(19)20/h1-8H,(H,15,16,18)
QUXHHAVSQLVISY-UHFFFAOYSA-N
CSID:844863, http://www.chemspider.com/Chemical-Structure.844863.html (accessed 07:26, May 13, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.41 (Adapted Stein & Brown method) Melting Pt (deg C): 223.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-011 (Modified Grain method) Subcooled liquid VP: 6.98E-009 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): 8.244 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.578 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.632E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -13.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5025 Biowin2 (Non-Linear Model) : 0.2165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2786 (weeks-months) Biowin4 (Primary Survey Model) : 3.4899 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2211 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7093 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): 9.31E-007 Pa (6.98E-009 mm Hg) Log Koa (Koawin est ): 17.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.22 Octanol/air (Koa) model: 3.23E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.5943 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.268 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4650 Log Koc: 3.667 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 = 1.728 (BCF = 53.49) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 2.63E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.953E+012 hours (1.647E+011 days) Half-Life from Model Lake : 4.312E+013 hours (1.797E+012 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 3.75e-007 4.54 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.395 8.1e+003 0 Persistence Time: 1.8e+003 hr
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