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5-Methyl-4,6-dinitro-1,3-dihydro-2H-benzimidazol-2-one
[O-][N+](=O)c1cc2nc(O)nc2c(c1C)[N+]([O-])=O
InChI=1S/C8H6N4O5/c1-3-5(11(14)15)2-4-6(7(3)12(16)17)10-8(13)9-4/h2H,1H3,(H2,9,10,13)
OAMVEKCECPTGTH-UHFFFAOYSA-N
CSID:10579004, http://www.chemspider.com/Chemical-Structure.10579004.html (accessed 05:35, Apr 26, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.45 (Adapted Stein & Brown method) Melting Pt (deg C): 208.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.89E-011 (Modified Grain method) Subcooled liquid VP: 6.11E-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): 405.8 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11403 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Phenols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.55E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.321E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -13.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1946 Biowin2 (Non-Linear Model) : 0.0197 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3152 (weeks-months) Biowin4 (Primary Survey Model) : 3.2585 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2577 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0215 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): 8.15E-007 Pa (6.11E-009 mm Hg) Log Koa (Koawin est ): 15.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.68 Octanol/air (Koa) model: 449 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.6885 E-12 cm3/molecule-sec Half-Life = 3.978 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 47.742 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 400.7 Log Koc: 2.603 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 = 0.599 (BCF = 3.973) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 6.55E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.379E+012 hours (5.748E+010 days) Half-Life from Model Lake : 1.505E+013 hours (6.27E+011 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 1.41e-006 95.5 1000 Water 29.1 900 1000 Soil 70.8 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.27e+003 hr
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