ChemSpider 2D Image | HMX | C4H8N8O8

HMX

  • Molecular FormulaC4H8N8O8
  • Average mass296.155 Da
  • Monoisotopic mass296.046509 Da
  • ChemSpider ID16636

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Featured data source



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

1,3,5,7-Tetranitro-[1,3,5,7]tetrazocane
1,3,5,7-Tetranitro-1,3,5,7-tetrazocan [German] [ACD/IUPAC Name]
1,3,5,7-Tetranitro-1,3,5,7-tetrazocane [ACD/IUPAC Name]
1,3,5,7-Tétranitro-1,3,5,7-tétrazocane [French] [ACD/IUPAC Name]
1,3,5,7-Tetrazocine, octahydro-1,3,5,7-tetranitro- [ACD/Index Name]
220-260-0 [EINECS]
2691-41-0 [RN]
octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine
octogen [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:33176 [DBID]
IRX 21 [DBID]
JO 9159 [DBID]
LX 14 [DBID]
BAS 00192607 [DBID]
BRN 0361386 [DBID]
HSDB 5893 [DBID]
UN0226 [DBID]
UN0484 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 906.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.3±3.0 kJ/mol
Flash Point: 501.8±34.3 °C
Index of Refraction: 1.693
Molar Refractivity: 58.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.91
ACD/LogD (pH 5.5): -1.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.81
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.81
Polar Surface Area: 196 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 119.0±5.0 dyne/cm
Molar Volume: 151.8±5.0 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) =  -4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-018  (Modified Grain method)
    Subcooled liquid VP: 2.92E-015 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):  1e+006
       log Kow used: -4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.533E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.55  (KowWin est)
  Log Kaw used:  -17.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0816
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1573  (months      )
   Biowin4 (Primary Survey Model) :   3.4375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3068
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0817
 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):  3.89E-013 Pa (2.92E-015 mm Hg)
  Log Koa (Koawin est  ): 13.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E+006 
       Octanol/air (Koa) model:  2.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.0266 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.549 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1853
      Log Koc:  3.268 

 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: -4.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.734E+016  hours   (7.226E+014 days)
    Half-Life from Model Lake : 1.892E+017  hours   (7.883E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000421        0.785        1000       
   Water     49.6            1.44e+003    1000       
   Soil      50.3            2.88e+003    1000       
   Sediment  0.0963          1.3e+004     0          
     Persistence Time: 1.16e+003 hr




                    

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