ChemSpider 2D Image | Pentaerithrityl tetranitrate | C5H8N4O12

Pentaerithrityl tetranitrate

  • Molecular FormulaC5H8N4O12
  • Average mass316.137 Da
  • Monoisotopic mass316.013885 Da
  • ChemSpider ID6271

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Pentaerithrityl tetranitrate
1,3-Propanediol, 2,2-bis[(nitrooxy)methyl]-, dinitrate (ester)
1,3-Propanediol, 2,2-bis[(nitrooxy)methyl]-, dinitrate (ester) [ACD/Index Name]
10L39TRG1Z
1455
2,2-Bis[(nitrooxy)methyl]-1,3-propanediol Dinitrate (Ester)
201-084-3 [EINECS]
3-(Nitrooxy)-2,2-bis[(nitrooxy)methyl]propyl nitrate [ACD/IUPAC Name]
3-(Nitrooxy)-2,2-bis[(nitrooxy)methyl]propylnitrat [German] [ACD/IUPAC Name]
78-11-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:25879 [DBID]
BRN 1716886 [DBID]
c0051 [DBID]
CCRIS 2387 [DBID]
D01721 [DBID]
HSDB 6313 [DBID]
LX 13 [DBID]
NCI-C55743 [DBID]
PBXN 301 [DBID]
SDM No. 23 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but decomposes readily and possibly explosively if heated. Incompatible with strong oxidizing agents.Store cold and keep away from sources of ignition. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IVN-DOG LD50 1500 mg kg-1 [lactose] OU Chemical Safety Data (No longer updated) More details
      Organic Compound; Explosive Agent; Nitrate; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0265
    • Safety:

      Safety glasses. OU Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A pentaerythritol nitrate in which all four hydroxy groups of pentaerythritol have been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to those of glyceryl t rinitrate, but with a more prolonged duration of action, and is used for treatment of angina pectoris. It is also one of the most powerful high explosives known and is a component of the plastic explo sive known as Semtex. ChEBI CHEBI:25879, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25879
  • Gas Chromatography
    • Retention Index (Kovats):

      2264 (estimated with error: 89) NIST Spectra mainlib_14982
      1791 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; CAS no: 78115; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Staples, E.J., Ultrahigh-speed chromatography and virtual chemical sensors for detecting explosives and chemical warfare agents, IEEE Sens. J., 5(4), 2005, 622-631.) NIST Spectra nist ri
      1805.54 (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: 78115; 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
      1813.94 (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: 78115; 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 (Normal Alkane):

      1785 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 78115; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Staples, E.J., Analysis of odors from explosives using an electronic nose, 2004.) NIST Spectra nist ri
      1791 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 78115; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Staples, E.J., Analysis of odors from explosives using an electronic nose, 2004.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 426.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 198.8±30.7 °C
Index of Refraction: 1.511
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 16
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 346.16
ACD/KOC (pH 5.5): 2286.77
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 346.16
ACD/KOC (pH 7.4): 2286.77
Polar Surface Area: 220 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 68.0±3.0 dyne/cm
Molar Volume: 187.7±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-006  (Modified Grain method)
    MP  (exp database):  140.5 deg C
    VP  (exp database):  5.45E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 7.56E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  91.41
       log Kow used: 2.38 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  43 mg/L (25 deg C)
        Exper. Ref:  RINKENBACK,WH (1965)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.756 mg/L
    Wat Sol (Exper. database match) =  43.00
       Exper. Ref:  RINKENBACK,WH (1965)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.916E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -9.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4131
   Biowin2 (Non-Linear Model)     :   0.0390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2382  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0369
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6058
 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):  1.01E-005 Pa (7.56E-008 mm Hg)
  Log Koa (Koawin est  ): 11.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.298 
       Octanol/air (Koa) model:  0.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6238 E-12 cm3/molecule-sec
      Half-Life =     6.587 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  757.6
      Log Koc:  2.879 

 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 = 1.133 (BCF = 13.59)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.675E+007  hours   (3.615E+006 days)
    Half-Life from Model Lake : 9.464E+008  hours   (3.943E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.000105        158          1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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