- Double-bond stereo
2-Oxoethyl (1E)-N-(2,4-dinitrophenyl)ethanehydrazonate
[O-][N+](=O)c1ccc(N/N=C(/OCC=O)C)c(c1)[N+]([O-])=O
InChI=1S/C10H10N4O6/c1-7(20-5-4-15)11-12-9-3-2-8(13(16)17)6-10(9)14(18)19/h2-4,6,12H,5H2,1H3/b11-7+
TXRRWDKYIPYKFA-YRNVUSSQSA-N
CSID:7851766, http://www.chemspider.com/Chemical-Structure.7851766.html (accessed 08:30, Mar 27, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.06 (Adapted Stein & Brown method) Melting Pt (deg C): 161.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-007 (Modified Grain method) Subcooled liquid VP: 2.54E-006 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): 2270 log Kow used: 0.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27238 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.652E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.52 (KowWin est) Log Kaw used: -11.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2877 Biowin2 (Non-Linear Model) : 0.7621 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2587 (weeks-months) Biowin4 (Primary Survey Model) : 3.4205 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0168 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1906 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): 0.000339 Pa (2.54E-006 mm Hg) Log Koa (Koawin est ): 11.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00886 Octanol/air (Koa) model: 0.113 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.242 Mackay model : 0.415 Octanol/air (Koa) model: 0.9 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.4884 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.990 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.329 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.94 Log Koc: 1.144 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 = 0.500 (BCF = 3.162) log Kow used: 0.52 (estimated) Volatilization from Water: Henry LC: 1.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.588E+009 hours (2.328E+008 days) Half-Life from Model Lake : 6.096E+010 hours (2.54E+009 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.35e-006 3.98 1000 Water 44.3 900 1000 Soil 55.6 1.8e+003 1000 Sediment 0.0878 8.1e+003 0 Persistence Time: 1e+003 hr
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