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- Double-bond stereo
4-[(2E)-1,3-Bis(3-nitrophenyl)-2-triazen-1-yl]butanenitrile
c1cc(cc(c1)[N+](=O)[O-])/N=N/N(CCCC#N)c2cccc(c2)[N+](=O)[O-]
InChI=1S/C16H14N6O4/c17-9-1-2-10-20(14-6-4-8-16(12-14)22(25)26)19-18-13-5-3-7-15(11-13)21(23)24/h3-8,11-12H,1-2,10H2/b19-18+
RKACDZJGVYAMQS-VHEBQXMUSA-N
CSID:3660586, http://www.chemspider.com/Chemical-Structure.3660586.html (accessed 15:47, May 21, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.47 (Adapted Stein & Brown method) Melting Pt (deg C): 294.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.8E-019 (Modified Grain method) Subcooled liquid VP: 5.81E-016 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): 20.7 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.506 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.310E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -21.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5803 Biowin2 (Non-Linear Model) : 0.5246 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1620 (months ) Biowin4 (Primary Survey Model) : 3.1615 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2562 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5012 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): 7.75E-014 Pa (5.81E-016 mm Hg) Log Koa (Koawin est ): 24.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87E+007 Octanol/air (Koa) model: 5.38E+011 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 = 13.7913 E-12 cm3/molecule-sec Half-Life = 0.776 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.307 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 9790 Log Koc: 3.991 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 = 1.000 (BCF = 10) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 3.96E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.787E+020 hours (1.161E+019 days) Half-Life from Model Lake : 3.04E+021 hours (1.267E+020 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 7.51e-008 18.6 1000 Water 14.1 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 0.133 1.3e+004 0 Persistence Time: 2.41e+003 hr
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