Try beta.chemspider
- Double-bond stereo
[(E)-(4-Nitrophenyl)diazenyl]malononitrile
c1cc(ccc1/N=N/C(C#N)C#N)[N+](=O)[O-]
InChI=1S/C9H5N5O2/c10-5-8(6-11)13-12-7-1-3-9(4-2-7)14(15)16/h1-4,8H/b13-12+
JGNLOOXOIBSOLU-OUKQBFOZSA-N
CSID:18372, http://www.chemspider.com/Chemical-Structure.18372.html (accessed 23:58, May 15, 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) = 0.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.32 (Adapted Stein & Brown method) Melting Pt (deg C): 237.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-014 (Modified Grain method) Subcooled liquid VP: 4.56E-012 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): 5642 log Kow used: 0.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21131 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.185E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.13 (KowWin est) Log Kaw used: -21.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0168 Biowin2 (Non-Linear Model) : 0.7325 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2563 (weeks-months) Biowin4 (Primary Survey Model) : 3.3527 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1394 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1492 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): 6.08E-010 Pa (4.56E-012 mm Hg) Log Koa (Koawin est ): 21.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.93E+003 Octanol/air (Koa) model: 7.36E+008 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 = 0.2352 E-12 cm3/molecule-sec Half-Life = 45.470 Days (12-hr day; 1.5E6 OH/cm3) 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 : 149.2 Log Koc: 2.174 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: 0.13 (estimated) Volatilization from Water: Henry LC: 1.1E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.826E+019 hours (3.261E+018 days) Half-Life from Model Lake : 8.537E+020 hours (3.557E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.67e-011 1.09e+003 1000 Water 45.5 900 1000 Soil 54.4 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 985 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight