ChemSpider 2D Image | Oxydi-2,1-ethanediyl dinitrate | C4H8N2O7

Oxydi-2,1-ethanediyl dinitrate

  • Molecular FormulaC4H8N2O7
  • Average mass196.115 Da
  • Monoisotopic mass196.033157 Da
  • ChemSpider ID55142

More details:






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

211-745-8 [EINECS]
693-21-0 [RN]
Diethylene glycol dinitrate (DEGDN)
Dinitrate d'oxydi-2,1-éthanediyle [French] [ACD/IUPAC Name]
Ethanol, 2,2'-oxybis-, dinitrate [ACD/Index Name]
Oxydi-2,1-ethandiyldinitrat [German] [ACD/IUPAC Name]
Oxydi-2,1-ethanediyl dinitrate [ACD/IUPAC Name]
oxydiethane-2,1-diyl dinitrate
2-(2-nitrooxyethoxy)ethyl nitrate
2,2'-Oxybisethanol dinitrate
More...

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

BRN 1791998 [DBID]
CCRIS 3415 [DBID]
UN0075 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1410 (estimated with error: 89) NIST Spectra mainlib_8738
      1351.13 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 693210; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri
      1357.28 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 693210; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri
    • Retention Index (Linear):

      1332.85 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; CAS no: 693210; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri
      1344.19 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; CAS no: 693210; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 273.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 132.5±25.2 °C
Index of Refraction: 1.456
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.46
ACD/KOC (pH 5.5): 146.62
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.46
ACD/KOC (pH 7.4): 146.62
Polar Surface Area: 119 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 139.2±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) =  0.90
    Log Kow (Exper. database match) =  0.98
       Exper. Ref:  Haag,WR et al (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0293  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -11.3 deg C
    VP  (exp database):  5.90E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6666
       log Kow used: 0.98 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3900 mg/L (25 deg C)
        Exper. Ref:  HAAG,WR ET AL. (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12560 mg/L
    Wat Sol (Exper. database match) =  3900.00
       Exper. Ref:  HAAG,WR ET AL. (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.90E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (exp database)
  Log Kaw used:  -4.797  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3068
   Biowin2 (Non-Linear Model)     :   0.0390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7571  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3278
   Biowin6 (MITI Non-Linear Model):   0.1787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6828
 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):  0.787 Pa (0.0059 mm Hg)
  Log Koa (Koawin est  ): 5.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-006 
       Octanol/air (Koa) model:  1.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000138 
       Mackay model           :  0.000305 
       Octanol/air (Koa) model:  1.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2605 E-12 cm3/molecule-sec
      Half-Life =     3.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.95
      Log Koc:  1.175 

 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: 0.98 (expkow database)

 Volatilization from Water:
    Henry LC:  3.9E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2104  hours   (87.66 days)
    Half-Life from Model Lake : 2.307E+004  hours   (961.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.22            78.7         1000       
   Water     39.9            360          1000       
   Soil      56.8            720          1000       
   Sediment  0.0797          3.24e+003    0          
     Persistence Time: 431 hr




                    

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