ChemSpider 2D Image | Tetryl | C7H5N5O8

Tetryl

  • Molecular FormulaC7H5N5O8
  • Average mass287.143 Da
  • Monoisotopic mass287.013824 Da
  • ChemSpider ID9770

More details:



Featured data source



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

Tetryl [Wiki]
Nitramine
2,4,6-TETRYL
479-45-8 [RN]
Benzenamine, N-methyl-N,2,4,6-tetranitro- [ACD/Index Name]
N-Methyl-N,2,4,6-tetranitroanilin [German] [ACD/IUPAC Name]
N-Methyl-N,2,4,6-tetranitroaniline [ACD/IUPAC Name]
N-Méthyl-N,2,4,6-tétranitroaniline [French] [ACD/IUPAC Name]
N-Methyl-N-picrylnitramine
Tetralit
More...

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

CHEBI:28950 [DBID]
BRN 0964788 [DBID]
CCRIS 3143 [DBID]
HSDB 2857 [DBID]
NSC 2166 [DBID]
NSC2166 [DBID]
UN0208 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to yellow, odorless, crystalline solid. NIOSH BY6300000
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH BY6300000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH BY6300000
    • Symptoms:

      Sensitization dermatitis, itch, erythema (skin redness); edema on nasal folds, cheeks, neck; keratitis (inflammation of the cornea); sneezing; anemia; cough, coryza; irritability; malaise (vague feeli ng of discomfort), headache, lassitude (weakness, exhaustion), insomnia; nausea, vomiting; liver, kidney damage NIOSH BY6300000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, liver, kidneys NIOSH BY6300000
    • Incompatibility:

      Oxidizable materials, hydrazine NIOSH BY6300000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily NIOSH BY6300000
    • Exposure Limits:

      NIOSH REL : TWA 1.5 mg/m 3 [skin] OSHA PEL : TWA 1.5 mg/m 3 [skin] NIOSH BY6300000
  • Gas Chromatography
    • Retention Index (Kovats):

      2411 (estimated with error: 83) NIST Spectra mainlib_231035, replib_115448
      2100 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; CAS no: 479458; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Staples, E.J., Ultrahigh-speed chromatography and virtual chemical sensors for detecting explosives and chemical warfare agents, IEEE Sens. J., 5(4), 2005, 622-631.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2100 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 479458; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Staples, E.J., Analysis of odors from explosives using an electronic nose, 2004.) NIST Spectra nist ri
      2113 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 479458; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Staples, E.J., Analysis of odors from explosives using an electronic nose, 2004.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 503.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.4±30.1 °C
Index of Refraction: 1.701
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 13
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.21
ACD/KOC (pH 5.5): 113.44
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.21
ACD/KOC (pH 7.4): 113.44
Polar Surface Area: 187 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 93.0±3.0 dyne/cm
Molar Volume: 159.2±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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-016  (Modified Grain method)
    Subcooled liquid VP: 2.76E-013 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):  4.295e+004
       log Kow used: -0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1033.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.512E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -18.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0003
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2232  (months      )
   Biowin4 (Primary Survey Model) :   3.2152  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5127
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3002
 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):  3.68E-011 Pa (2.76E-013 mm Hg)
  Log Koa (Koawin est  ): 18.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E+004 
       Octanol/air (Koa) model:  5.93E+005 
   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 =   1.2665 E-12 cm3/molecule-sec
      Half-Life =     8.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   101.347 Hrs
   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    :  2141
      Log Koc:  3.331 

 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: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.562E+017  hours   (1.484E+016 days)
    Half-Life from Model Lake : 3.886E+018  hours   (1.619E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.81e-007       203          1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form