ChemSpider 2D Image | Tetranitromethane | CN4O8


  • Molecular FormulaCN4O8
  • Average mass196.033 Da
  • Monoisotopic mass195.971619 Da
  • ChemSpider ID13842838

More details:

Featured data source

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

Methane, tetranitro- [ACD/Index Name]
Tetranitromethan [German] [ACD/IUPAC Name]
Tetranitromethane [ACD/IUPAC Name] [Wiki]
Tétranitrométhane [French] [ACD/IUPAC Name]
208-094-7 [EINECS]
509-14-8 [RN]
EINECS 208-094-7
Tetan [Wiki]

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

NCGC00091783-01 [DBID]
NCI-C55947 [DBID]
NSC 16146 [DBID]
NSC16146 [DBID]
RCRA waste no. P112 [DBID]
RCRA waste number P112 [DBID]
UN1510 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to pale-yellow liquid or solid (below 57F) with a pungent odor. NIOSH PB4025000
      pale yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Oxidizer. Reacts with a wide variety of materials including organics,brass, zinc, cotton, sodium, pyridine, toluene, aluminium, finely powderedmetals. Heat, friction and shock sensitive. May decompos e or react with other chemicals violently. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 130 mg kg-1, IVN-RAT LD50 12.6 mg kg-1, ORL-MUS LD50 375 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, gloves, good ventilation. Carry out afull risk assessment before use. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH PB4025000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH PB4025000
    • Symptoms:

      Irritation eyes, skin, nose, throat; dizziness, headache; chest pain, dyspnea (breathing difficulty); methemoglobinemia, cyanosis; skin burns NIOSH PB4025000
    • Target Organs:

      Eyes, skin, respiratory system, blood, central nervous system NIOSH PB4025000
    • Incompatibility:

      Hydrocarbons, alkalis, metals, oxidizers, aluminum, toluene, cotton [Note: Combustible material wet with tetranitromethane may be highly explosive.] NIOSH PB4025000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: Daily Provide: Eyewash NIOSH PB4025000
    • Exposure Limits:

      NIOSH REL : TWA 1 ppm (8 mg/m 3 ) OSHA PEL : TWA 1 ppm (8 mg/m 3 ) NIOSH PB4025000

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

Density: 2.0±0.1 g/cm3
Boiling Point: 126.2±35.0 °C at 760 mmHg
Vapour Pressure: 11.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.4±3.0 kJ/mol
Flash Point: 20.0±18.7 °C
Index of Refraction: 1.552
Molar Refractivity: 30.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 8.49
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 867.79
ACD/KOC (pH 5.5): 4414.86
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 867.79
ACD/KOC (pH 7.4): 4414.86
Polar Surface Area: 183 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 96.1±3.0 dyne/cm
Molar Volume: 96.2±3.0 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) =  -3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-010  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  1e+006
       log Kow used: -3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2766e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.566E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.62  (KowWin est)
  Log Kaw used:  -21.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4698
   Biowin2 (Non-Linear Model)     :   0.1806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1843
   Biowin6 (MITI Non-Linear Model):   0.0753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0642
 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):  3.28E-006 Pa (2.46E-008 mm Hg)
  Log Koa (Koawin est  ): 18.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  3.3E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3900 E-12 cm3/molecule-sec
      Half-Life =    27.426 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  202.2
      Log Koc:  2.306 

 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: -3.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.881E+020  hours   (7.836E+018 days)
    Half-Life from Model Lake : 2.052E+021  hours   (8.548E+019 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       2.75e-015       658          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr


Click to predict properties on the Chemicalize site

Feedback Form