ChemSpider 2D Image | 1,3,4,6-Tetranitrotetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione | C4H2N8O10

1,3,4,6-Tetranitrotetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione

  • Molecular FormulaC4H2N8O10
  • Average mass322.106 Da
  • Monoisotopic mass321.989380 Da
  • ChemSpider ID97401

More details:






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

1,3,4,6-Tetranitrotetrahydroimidazo[4,5-d]imidazol-2,5(1H,3H)-dion [German] [ACD/IUPAC Name]
1,3,4,6-Tetranitrotetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione [ACD/IUPAC Name]
1,3,4,6-Tétranitrotétrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione [French] [ACD/IUPAC Name]
259-682-5 [EINECS]
55510-03-7 [RN]
Imidazo(4,5-d)imidazole-2,5(1H,3H)-dione, tetrahydro-1,3,4,6-tetranitro-
Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-1,3,4,6-tetranitro- [ACD/Index Name]
Tetrahydro-1,3,4,6-tetranitroimidazo(4,5-d)imidazole-2,5(1H,3H)-dione
1,3,4,6-TETRANITRO-DIHYDROIMIDAZO[4,5-D]IMIDAZOLIDINE-2,5-DIONE
IMIDAZO[4,5-D]IMIDAZOLE-2,5(1H,3H)-DIONE,TETRAHYDRO-1,3,4,6-TETRANITRO-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.5±0.1 g/cm3
Boiling Point: 650.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.4±34.3 °C
Index of Refraction: 1.832
Molar Refractivity: 56.3±0.4 cm3
#H bond acceptors: 18
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.48
ACD/LogD (pH 5.5): -2.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.65
ACD/LogD (pH 7.4): -2.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.65
Polar Surface Area: 230 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 194.3±5.0 dyne/cm
Molar Volume: 128.1±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) =  -1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-008 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):  1.187e+004
       log Kow used: -1.67 (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 :   5.29E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.089E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.67  (KowWin est)
  Log Kaw used:  -16.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5942
   Biowin2 (Non-Linear Model)     :   0.1729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4874  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2212
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9150
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 14.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.2685 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.1
      Log Koc:  2.393 

 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: -1.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.986E+015  hours   (8.277E+013 days)
    Half-Life from Model Lake : 2.167E+016  hours   (9.029E+014 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       9.12e-010       1.47         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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