3-nitro-2,5-dihydrofuran
[O-][N+](=O)C\1=C\COC/1 CopyCopied
InChI=1/C4H5NO3/c6-5(7)4-1-2-8-3-4/h1H,2-3H2 CopyCopied
XWCHAWALBQDAMI-UHFFFAOYAM
InChI=1S/C4H5NO3/c6-5(7)4-1-2-8-3-4/h1H,2-3H2 CopyCopied
XWCHAWALBQDAMI-UHFFFAOYSA-N
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 180.60 (Adapted Stein & Brown method) Melting Pt (deg C): 26.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.835 (Modified Grain method) Subcooled liquid VP: 0.852 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): 5.096e+004 log Kow used: -0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4317e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.41E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.481E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.09 (KowWin est) Log Kaw used: -4.519 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3454 Biowin2 (Non-Linear Model) : 0.1136 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9362 (weeks ) Biowin4 (Primary Survey Model) : 3.6720 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4169 Biowin6 (MITI Non-Linear Model): 0.4007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2653 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): 114 Pa (0.852 mm Hg) Log Koa (Koawin est ): 4.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64E-008 Octanol/air (Koa) model: 6.59E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.54E-007 Mackay model : 2.11E-006 Octanol/air (Koa) model: 5.27E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.8027 E-12 cm3/molecule-sec Half-Life = 0.431 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.175 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.739375 E-17 cm3/molecule-sec Half-Life = 1.550 Days (at 7E11 mol/cm3) Half-Life = 37.199 Hrs Fraction sorbed to airborne particulates (phi): 1.53E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.629 Log Koc: 0.750 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: -0.09 (estimated) Volatilization from Water: Henry LC: 7.41E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 848.7 hours (35.36 days) Half-Life from Model Lake : 9349 hours (389.5 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.05 8.1 1000 Water 47.4 360 1000 Soil 51.5 720 1000 Sediment 0.0873 3.24e+003 0 Persistence Time: 346 hr