5-(4-Morpholinyl)-4,6-dinitro-1H-benzimidazole
c1c2c(c(c(c1[N+](=O)[O-])N3CCOCC3)[N+](=O)[O-])nc[nH]2
InChI=1S/C11H11N5O5/c17-15(18)8-5-7-9(13-6-12-7)11(16(19)20)10(8)14-1-3-21-4-2-14/h5-6H,1-4H2,(H,12,13)
UMAUSWQKGROCQW-UHFFFAOYSA-N
CSID:90683, http://www.chemspider.com/Chemical-Structure.90683.html (accessed 20:38, Dec 3, 2023)
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) = 0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.26 (Adapted Stein & Brown method) Melting Pt (deg C): 225.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-011 (Modified Grain method) Subcooled liquid VP: 5.25E-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): 1493 log Kow used: 0.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2900.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.66E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.562E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.66 (KowWin est) Log Kaw used: -9.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5548 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9485 (months ) Biowin4 (Primary Survey Model) : 2.9102 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5234 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5951 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): 7E-007 Pa (5.25E-009 mm Hg) Log Koa (Koawin est ): 10.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29 Octanol/air (Koa) model: 0.0075 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.375 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.1816 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.621 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 177.2 Log Koc: 2.249 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: 0.66 (estimated) Volatilization from Water: Henry LC: 3.66E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.739E+008 hours (1.141E+007 days) Half-Life from Model Lake : 2.988E+009 hours (1.245E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00967 3.24 1000 Water 46.7 1.44e+003 1000 Soil 53.2 2.88e+003 1000 Sediment 0.0949 1.3e+004 0 Persistence Time: 1.19e+003 hr
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