ChemSpider 2D Image | hexamethylene triperoxide diamine | C6H12N2O6

hexamethylene triperoxide diamine

  • Molecular FormulaC6H12N2O6
  • Average mass208.169 Da
  • Monoisotopic mass208.069534 Da
  • ChemSpider ID55052

More details:






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

3,4,8,9,12,13-Hexaoxa-1,6-diazabicyclo[4.4.4]tetradecan [German] [ACD/IUPAC Name]
3,4,8,9,12,13-Hexaoxa-1,6-diazabicyclo[4.4.4]tetradecane [ACD/Index Name] [ACD/IUPAC Name]
3,4,8,9,12,13-Hexaoxa-1,6-diazabicyclo[4.4.4]tétradécane [French] [ACD/IUPAC Name]
hexamethylene triperoxide diamine [Wiki]
HMTD [Formula]
283-66-9 [RN]
3,4,8,9,12,13-Hexaoxa-1,6-diazabicyclo(4.4.4)tetradecane
3,4,8,9,12,13-Hexaoxa-1,6-diaza-bicyclo[4.4.4]tetradecane
Hexamethylenetriperoxidediamine
六亚甲基三过氧化二胺 [Chinese]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 229.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 65.7±24.5 °C
Index of Refraction: 1.533
Molar Refractivity: 44.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.07
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.17
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.20
Polar Surface Area: 62 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 141.7±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000348  (Modified Grain method)
    Subcooled liquid VP: 0.00178 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):  5.58e+004
       log Kow used: 1.01 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  100 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.708E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -3.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2379
   Biowin2 (Non-Linear Model)     :   0.0122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2295  (months      )
   Biowin4 (Primary Survey Model) :   2.9714  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0415
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0337
 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):  0.237 Pa (0.00178 mm Hg)
  Log Koa (Koawin est  ): 4.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  1.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000456 
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  1.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1172 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000733 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3745
      Log Koc:  3.573 

 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 = 0.076 (BCF = 1.19)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        259  hours   (10.79 days)
    Half-Life from Model Lake :       2947  hours   (122.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.312           4            1000       
   Water     51.8            1.44e+003    1000       
   Soil      47.8            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 688 hr




                    

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