ChemSpider 2D Image | Octanitrocubane | C8N8O16

Octanitrocubane

  • Molecular FormulaC8N8O16
  • Average mass464.130 Da
  • Monoisotopic mass463.943237 Da
  • ChemSpider ID9937054

More details:






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

99393-63-2 [RN]
Octanitrocuban [German] [ACD/IUPAC Name]
Octanitrocubane [ACD/IUPAC Name] [Wiki]
Octanitrocubane [French] [ACD/IUPAC Name]
Octanitrocubano [Spanish]
Pentacyclo[4.2.0.02,5.03,8.04,7]octane, 1,2,3,4,5,6,7,8-octanitro- [ACD/Index Name]
Октанитрокубан [Russian]
オクタニトロキュバン [Japanese]
八硝基立方烷 [Chinese]

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

Density: 2.8±0.1 g/cm3
Boiling Point: 924.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.5±3.0 kJ/mol
Flash Point: 488.4±27.1 °C
Index of Refraction: 1.904
Molar Refractivity: 77.3±0.4 cm3
#H bond acceptors: 24
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 20.85
ACD/LogD (pH 5.5): 12.81
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.81
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 367 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 229.0±5.0 dyne/cm
Molar Volume: 165.5±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) =  -6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-021  (Modified Grain method)
    Subcooled liquid VP: 3.7E-018 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: -6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-038  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.936E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.39  (KowWin est)
  Log Kaw used:  -35.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9453
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4743  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9491  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1400
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2755
 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):  4.93E-016 Pa (3.7E-018 mm Hg)
  Log Koa (Koawin est  ): 29.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E+009 
       Octanol/air (Koa) model:  4.33E+016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9100 E-12 cm3/molecule-sec
      Half-Life =    11.754 Days (12-hr day; 1.5E6 OH/cm3)
   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    :  1.874E+006
      Log Koc:  6.273 

 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: -6.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-038 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.231E+034  hours   (9.296E+032 days)
    Half-Life from Model Lake : 2.434E+035  hours   (1.014E+034 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       3.31e-019       282          1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form