ChemSpider 2D Image | Heptanitrocubane | C8HN7O14


  • Molecular FormulaC8HN7O14
  • Average mass419.132 Da
  • Monoisotopic mass418.958160 Da
  • ChemSpider ID9907240

More details:

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

1,2,3,4,5,6,7-Heptanitrocuban [German] [ACD/IUPAC Name]
1,2,3,4,5,6,7-Heptanitrocubane [ACD/IUPAC Name]
1,2,3,4,5,6,7-Heptanitrocubane [French] [ACD/IUPAC Name]
Pentacyclo[,5.03,8.04,7]octane, 1,2,3,4,5,6,7-heptanitro- [ACD/Index Name]
99393-62-1 [RN]
ヘプタニトロキュバン [Japanese]

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

Density: 2.7±0.1 g/cm3
Boiling Point: 845.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 122.9±3.0 kJ/mol
Flash Point: 454.1±27.1 °C
Index of Refraction: 1.889
Molar Refractivity: 71.2±0.4 cm3
#H bond acceptors: 21
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 14.52
ACD/LogD (pH 5.5): 9.03
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1943236.13
ACD/LogD (pH 7.4): 9.03
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1943236.13
Polar Surface Area: 321 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 209.2±5.0 dyne/cm
Molar Volume: 154.3±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) =  -5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-019  (Modified Grain method)
    Subcooled liquid VP: 1.51E-016 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: -5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4977.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.523E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.48  (KowWin est)
  Log Kaw used:  -32.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7400
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7859  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1675  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0613
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9018
 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):  2.01E-014 Pa (1.51E-016 mm Hg)
  Log Koa (Koawin est  ): 26.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+008 
       Octanol/air (Koa) model:  2.01E+014 
   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 =   0.7804 E-12 cm3/molecule-sec
      Half-Life =    13.705 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    :  3.691E+005
      Log Koc:  5.567 

 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: -5.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+031  hours   (5.051E+029 days)
    Half-Life from Model Lake : 1.322E+032  hours   (5.51E+030 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       1.21e-017       329          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


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