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ChemSpider 2D Image | Triethylene glycol dinitrate | C6H12N2O8

Triethylene glycol dinitrate

  • Molecular FormulaC6H12N2O8
  • Average mass240.168 Da
  • Monoisotopic mass240.059372 Da
  • ChemSpider ID7808

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2-Ethandiylbis(oxy-2,1-ethandiyl)dinitrat [German] [ACD/IUPAC Name]
1,2-Ethanediylbis(oxy-2,1-ethanediyl) dinitrate [ACD/IUPAC Name]
111-22-8 [RN]
2,2'-[ethane-1,2-diylbis(oxy)]bisethyl dinitrate
203-847-6 [EINECS]
Dinitrate de 1,2-éthanediylbis(oxy-2,1-éthanediyle) [French] [ACD/IUPAC Name]
Ethane-1,2-diylbis(oxyethane-2,1-diyl) dinitrate
Ethanol, 2,2'-[1,2-ethanediylbis(oxy)]bis-, dinitrate [ACD/Index Name]
TEGDN
Triethylene glycol dinitrate [Wiki]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1714096 [DBID]
  • 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, version: 14.00

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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