- Double-bond stereo
6-Nitro-2-[(E)-2-(3-nitrophenyl)vinyl]-1H-benzimidazole
c1cc(cc(c1)[N+](=O)[O-])/C=C/c2[nH]c3cc(ccc3n2)[N+](=O)[O-]
InChI=1S/C15H10N4O4/c20-18(21)11-3-1-2-10(8-11)4-7-15-16-13-6-5-12(19(22)23)9-14(13)17-15/h1-9H,(H,16,17)/b7-4+
QQNILPRNDUTMRY-QPJJXVBHSA-N
CSID:4736258, http://www.chemspider.com/Chemical-Structure.4736258.html (accessed 21:47, Apr 19, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.14 (Adapted Stein & Brown method) Melting Pt (deg C): 313.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-020 (Modified Grain method) Subcooled liquid VP: 3.03E-017 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): 405.1 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2566 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.779E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -20.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.029 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2943 Biowin2 (Non-Linear Model) : 0.0195 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3417 (weeks-months) Biowin4 (Primary Survey Model) : 3.2903 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3409 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6307 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): 4.04E-015 Pa (3.03E-017 mm Hg) Log Koa (Koawin est ): 22.029 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.43E+008 Octanol/air (Koa) model: 2.62E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.8652 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 71.4652 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.010 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.796 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.742E+004 Log Koc: 4.889 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 = 0.225 (BCF = 1.677) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 3.63E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.846E+019 hours (1.186E+018 days) Half-Life from Model Lake : 3.104E+020 hours (1.293E+019 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 3.27e-005 1.41 1000 Water 38.1 900 1000 Soil 61.9 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.1e+003 hr
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