1,2-Ethanediylbis(nitrilodi-2,1-ethanediyl) tetranitrate
C(CN(CCO[N+](=O)[O-])CCO[N+](=O)[O-])N(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
InChI=1S/C10H20N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2
DLDKCSIJFIPYRK-UHFFFAOYSA-N
CSID:146969, http://www.chemspider.com/Chemical-Structure.146969.html (accessed 08:31, Mar 28, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.03 (Adapted Stein & Brown method) Melting Pt (deg C): 178.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.94E-009 (Modified Grain method) Subcooled liquid VP: 3.48E-007 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): 1589 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1943.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.93E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.082E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -15.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1388 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7696 (months ) Biowin4 (Primary Survey Model) : 2.6711 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2019 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0537 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): 4.64E-005 Pa (3.48E-007 mm Hg) Log Koa (Koawin est ): 17.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0647 Octanol/air (Koa) model: 3.84E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.7 Mackay model : 0.838 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.9408 E-12 cm3/molecule-sec Half-Life = 0.357 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.287 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.033E+004 Log Koc: 4.014 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 = 0.374 (BCF = 2.368) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 3.93E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.04E+014 hours (1.267E+013 days) Half-Life from Model Lake : 3.316E+015 hours (1.382E+014 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.52e-010 8.57 1000 Water 36.7 1.44e+003 1000 Soil 63.2 2.88e+003 1000 Sediment 0.0895 1.3e+004 0 Persistence Time: 1.44e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight