Tetranitromethane CN4O8 structure – Flashcards

Flashcard maker : Isabel Padilla

CN4O8 structure
Molecular Formula CN4O8
Average mass 196.033 Da
Density 2.0±0.1 g/cm3
Boiling Point 126.2±35.0 °C at 760 mmHg
Flash Point 20.0±18.7 °C
Molar Refractivity 30.7±0.3 cm3
Polarizability 12.2±0.5 10-24cm3
Surface Tension 96.1±3.0 dyne/cm
Molar Volume 96.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      14 °C Oxford University Chemical Safety Data (No longer updated) More details
      14 °C Jean-Claude Bradley Open Melting Point Dataset 16146
      13.8 °C Jean-Claude Bradley Open Melting Point Dataset 26512
    • Experimental Boiling Point:

      259 F (126.1111 °C)
      NIOSH PB4025000
      126 °C Oxford University Chemical Safety Data (No longer updated) More details
    • Experimental Vapor Pressure:

      8 mmHg NIOSH PB4025000
    • Experimental Freezing Point:

      57 F (13.8889 °C)
      NIOSH PB4025000
    • Experimental Solubility:

      Insoluble NIOSH PB4025000
  • 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      pale yellow liquid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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  ORL-RAT LD50 130 mg kg-1, IVN-RAT LD50 12.6 mg kg-1, ORL-MUS LD50 375 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds