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2-(1-Butyl-4(1H)-pyridinylidene)-4-nitro-2H-benzimidazole
CCCCN1C=CC(=C2N=c3cccc(c3=N2)[N+](=O)[O-])C=C1
InChI=1S/C16H16N4O2/c1-2-3-9-19-10-7-12(8-11-19)16-17-13-5-4-6-14(20(21)22)15(13)18-16/h4-8,10-11H,2-3,9H2,1H3
QXYLNEOZDMNTIJ-UHFFFAOYSA-N
CSID:3849632, http://www.chemspider.com/Chemical-Structure.3849632.html (accessed 08:14, Jul 4, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.59 (Adapted Stein & Brown method) Melting Pt (deg C): 251.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-015 (Modified Grain method) Subcooled liquid VP: 5.18E-013 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): 2.966 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.361E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -13.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5092 Biowin2 (Non-Linear Model) : 0.1690 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5856 (weeks-months) Biowin4 (Primary Survey Model) : 3.3998 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0746 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5105 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): 6.91E-011 Pa (5.18E-013 mm Hg) Log Koa (Koawin est ): 18.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34E+004 Octanol/air (Koa) model: 4.26E+005 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 = 262.7528 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.309 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.795000 E-17 cm3/molecule-sec Half-Life = 0.638 Days (at 7E11 mol/cm3) Half-Life = 15.323 Hrs 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 : 6.434E+005 Log Koc: 5.808 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 = 2.575 (BCF = 375.9) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 2.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.022E+012 hours (1.676E+011 days) Half-Life from Model Lake : 4.388E+013 hours (1.828E+012 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 0.00453 0.918 1000 Water 11.2 900 1000 Soil 84 1.8e+003 1000 Sediment 4.75 8.1e+003 0 Persistence Time: 1.78e+003 hr
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