ChemSpider 2D Image | egnd | C2H4N2O6

egnd

  • Molecular FormulaC2H4N2O6
  • Average mass152.063 Da
  • Monoisotopic mass152.006943 Da
  • ChemSpider ID37281

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1,2-Ethandiyldinitrat [German] [ACD/IUPAC Name]
1,2-Ethanediol, dinitrate [ACD/Index Name]
1,2-Ethanediyl dinitrate [ACD/IUPAC Name]
628-96-6 [RN]
Dinitrate de 1,2-éthanediyle [French] [ACD/IUPAC Name]
egnd
Ethane-1,2-diyl dinitrate
Ethylene glycol dinitrate ester
1,2-Ethanediol dinitrate
1,2-Ethanediol, 1,2-dinitrate
More...

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

BRN 1709055 [DBID]
HSDB 537 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to yellow, oily, odorless liquid. [Note: An explosive ingredient (60-80%) in dynamite along with nitroglycerine (40-20%).] NIOSH KW5600000
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KW5600000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH KW5600000
    • Symptoms:

      Throbbing headache; dizziness; nausea, vomiting, abdominal pain; hypotension, flush, palpitations, angina; methemoglobinemia; delirium, central nervous system depression; irritation skin; in animals: anemia; liver, kidney damage NIOSH KW5600000
    • Target Organs:

      Skin, cardiovascular system, blood, liver, kidneys NIOSH KW5600000
    • Incompatibility:

      Acids, alkalis NIOSH KW5600000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: Daily Provide: Quick drench NIOSH KW5600000
    • Exposure Limits:

      NIOSH REL : ST 0.1 mg/m 3 [skin] OSHA PEL ?: C 0.2 ppm (1 mg/m 3 ) [skin] NIOSH KW5600000
  • Gas Chromatography
    • Retention Index (Kovats):

      1135 (estimated with error: 89) NIST Spectra mainlib_4949
      1034.5 (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: 628966; 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
      1050.99 (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: 628966; 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):

      1032.05 (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: 628966; 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
      1039.73 (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: 628966; 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: 1.5±0.1 g/cm3
Boiling Point: 199.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 104.3±21.8 °C
Index of Refraction: 1.450
Molar Refractivity: 26.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.31
ACD/KOC (pH 5.5): 158.46
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.31
ACD/KOC (pH 7.4): 158.46
Polar Surface Area: 110 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 99.8±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) =  1.17
    Log Kow (Exper. database match) =  1.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.389  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -22.3 deg C
    BP  (exp database):  198.5 deg C
    VP  (exp database):  7.20E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7592
       log Kow used: 1.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6800 mg/L (20 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6136.6 mg/L
    Wat Sol (Exper. database match) =  6800.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.77E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (exp database)
  Log Kaw used:  -3.946  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6752
   Biowin2 (Non-Linear Model)     :   0.7004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8631  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3586
   Biowin6 (MITI Non-Linear Model):   0.2679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8881
 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):  9.6 Pa (0.072 mm Hg)
  Log Koa (Koawin est  ): 5.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E-007 
       Octanol/air (Koa) model:  3.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-005 
       Mackay model           :  2.5E-005 
       Octanol/air (Koa) model:  2.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7349 E-12 cm3/molecule-sec
      Half-Life =    14.553 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.81E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.193 (BCF = 1.56)
       log Kow used: 1.16 (expkow database)

 Volatilization from Water:
    Henry LC:  2.77E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      261.9  hours   (10.91 days)
    Half-Life from Model Lake :       2960  hours   (123.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.79            349          1000       
   Water     39.7            360          1000       
   Soil      53.5            720          1000       
   Sediment  0.0825          3.24e+003    0          
     Persistence Time: 402 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.17
    Log Kow (Exper. database match) =  1.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.389  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -22.3 deg C
    BP  (exp database):  198.5 deg C
    VP  (exp database):  7.20E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7592
       log Kow used: 1.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6800 mg/L (20 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6136.6 mg/L
    Wat Sol (Exper. database match) =  6800.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.77E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (exp database)
  Log Kaw used:  -3.946  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6752
   Biowin2 (Non-Linear Model)     :   0.7004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8631  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3586
   Biowin6 (MITI Non-Linear Model):   0.2679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8881
 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):  9.6 Pa (0.072 mm Hg)
  Log Koa (Koawin est  ): 5.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E-007 
       Octanol/air (Koa) model:  3.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-005 
       Mackay model           :  2.5E-005 
       Octanol/air (Koa) model:  2.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7349 E-12 cm3/molecule-sec
      Half-Life =    14.553 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.81E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.193 (BCF = 1.56)
       log Kow used: 1.16 (expkow database)

 Volatilization from Water:
    Henry LC:  2.77E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      261.9  hours   (10.91 days)
    Half-Life from Model Lake :       2960  hours   (123.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.79            349          1000       
   Water     39.7            360          1000       
   Soil      53.5            720          1000       
   Sediment  0.0825          3.24e+003    0          
     Persistence Time: 402 hr




                    

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