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]
2,2-Bis[(nitrooxy)methyl]-1,3-propanediol Dinitrate (Ester)
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]
Nitrate de 3-(nitrooxy)-2,2-bis[(nitrooxy)méthyl]propyle [French] [ACD/IUPAC Name]
pentaerithrityli tetranitras
Pentaerythritol tetranitrate [Wiki]
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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      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details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. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IVN-DOG LD50 1500 mg kg-1 [lactose] Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
  • 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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