Tetryl C7H5N5O8 structure

Flashcard maker : Donna Chou

Molecular Formula C7H5N5O8
Average mass 287.143 Da
Density 1.8±0.1 g/cm3
Boiling Point 503.7±50.0 °C at 760 mmHg
Flash Point 258.4±30.1 °C
Molar Refractivity 61.6±0.3 cm3
Polarizability 24.4±0.5 10-24cm3
Surface Tension 93.0±3.0 dyne/cm
Molar Volume 159.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      131.5 °C Jean-Claude Bradley Open Melting Point Dataset 19842
    • Experimental Boiling Point:

      356-374 F (180-190 °C)
      (Explodes) NIOSH BY6300000
    • Experimental Vapor Pressure:

      <1 mmHg NIOSH BY6300000
    • Experimental Solubility:

      0.02% NIOSH BY6300000
  • 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:

 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


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