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2-Nitro-1H-pyrrole
c1cc([nH]c1)[N+](=O)[O-]
InChI=1S/C4H4N2O2/c7-6(8)4-2-1-3-5-4/h1-3,5H
FTBBGQKRYUTLMP-UHFFFAOYSA-N
CSID:87312, http://www.chemspider.com/Chemical-Structure.87312.html (accessed 03:36, May 29, 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) = -1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.27 (Adapted Stein & Brown method) Melting Pt (deg C): 172.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-009 (Modified Grain method) Subcooled liquid VP: 7.53E-008 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): 1e+006 log Kow used: -1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.378E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.50 (KowWin est) Log Kaw used: -15.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.893 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6937 Biowin2 (Non-Linear Model) : 0.8026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9492 (weeks ) Biowin4 (Primary Survey Model) : 3.6846 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3911 Biowin6 (MITI Non-Linear Model): 0.4691 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1121 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): 1E-005 Pa (7.53E-008 mm Hg) Log Koa (Koawin est ): 13.893 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.299 Octanol/air (Koa) model: 19.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.915 Mackay model : 0.96 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.5176 E-12 cm3/molecule-sec Half-Life = 0.455 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.458 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 74.04 Log Koc: 1.869 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: -1.50 (estimated) Volatilization from Water: Henry LC: 9.9E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.289E+013 hours (2.621E+012 days) Half-Life from Model Lake : 6.861E+014 hours (2.859E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.48e-009 10.9 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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