Try beta.chemspider
5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-amine
c1cc(oc1c2nnc(o2)N)[N+](=O)[O-]
InChI=1S/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)
VTWQUFUBSCXPOW-UHFFFAOYSA-N
CSID:69818, http://www.chemspider.com/Chemical-Structure.69818.html (accessed 01:58, May 10, 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) = -0.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.91 (Adapted Stein & Brown method) Melting Pt (deg C): 156.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-006 (Modified Grain method) Subcooled liquid VP: 2.54E-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): 4.221e+004 log Kow used: -0.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8029e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.06E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.031E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.42 (KowWin est) Log Kaw used: -10.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1154 Biowin2 (Non-Linear Model) : 0.0149 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4612 (weeks-months) Biowin4 (Primary Survey Model) : 3.3480 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2002 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1533 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): 0.00339 Pa (2.54E-005 mm Hg) Log Koa (Koawin est ): 10.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000886 Octanol/air (Koa) model: 0.00746 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.031 Mackay model : 0.0662 Octanol/air (Koa) model: 0.374 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.7934 E-12 cm3/molecule-sec Half-Life = 0.836 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.033 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0486 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 62.16 Log Koc: 1.794 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 = 0.500 (BCF = 3.162) log Kow used: -0.42 (estimated) Volatilization from Water: Henry LC: 3.06E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.679E+009 hours (1.116E+008 days) Half-Life from Model Lake : 2.923E+010 hours (1.218E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.45e-006 20.1 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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