Triethylene glycol dinitrate C6H12N2O8 structure

C6H12N2O8 structure
Molecular Formula C6H12N2O8
Average mass 240.168 Da
Density 1.3±0.1 g/cm3
Boiling Point 327.2±32.0 °C at 760 mmHg
Flash Point 146.9±27.1 °C
Molar Refractivity 48.9±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 46.6±3.0 dyne/cm
Molar Volume 178.6±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1595 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 6 K/min; Start T: 70 C; End T: 220 C; CAS no: 111228; Active phase: OV-101; Data type: Kovats RI; Authors: Alley, B.J.; Dykes, H.W.H., Gas-Liquid Chromatographic Determination of Nitrate Esters,Stabilizers and Plasticizers in Nitrocellulose-Base Propellants, J. Chromatogr., 71, 1972, 23-37.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 327.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 146.9±27.1 °C
Index of Refraction: 1.460
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.52
ACD/KOC (pH 5.5): 147.51
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.52
ACD/KOC (pH 7.4): 147.51
Polar Surface Area: 129 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 178.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 297.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 65.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000907 (Modified Grain method)
 Subcooled liquid VP: 0.00219 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): 7880
 log Kow used: 0.62 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6600 mg/L (25 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 24408 mg/L
 Wat Sol (Exper. database match) = 6600.00
 Exper. Ref: BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.71E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.637E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.62 (KowWin est)
 Log Kaw used: -8.155 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.775
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0615
 Biowin2 (Non-Linear Model) : 0.0007
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6511 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4817 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2971
 Biowin6 (MITI Non-Linear Model): 0.1145
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4775
 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): 0.292 Pa (0.00219 mm Hg)
 Log Koa (Koawin est ): 8.775
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.03E-005 
 Octanol/air (Koa) model: 0.000146 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000371 
 Mackay model : 0.000821 
 Octanol/air (Koa) model: 0.0116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.2761 E-12 cm3/molecule-sec
 Half-Life = 0.619 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.429 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000596 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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: 0.62 (estimated)

 Volatilization from Water:
 Henry LC: 1.71E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.306E+006 hours (2.211E+005 days)
 Half-Life from Model Lake : 5.789E+007 hours (2.412E+006 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 0.00231 14.9 1000 
 Water 43.8 900 1000 
 Soil 56.1 1.8e+003 1000 
 Sediment 0.0875 8.1e+003 0 
 Persistence Time: 1.01e+003 hr




 

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