InChI=1/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3

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Search term: AGUIVNYEYSCPNI-UHFFFAOYAF
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Inherent Properties, Identifiers and References

ChemSpider ID:	9770
Empirical Formula:	C7H5N5O8
Molecular Weight:	287.14
Nominal Mass:	287 Da
Average Mass:	287.1433 Da
Monoisotopic Mass:	287.013812 Da

Systematic Name:

N-methyl-N-(2,4,6-trinitrophenyl)nitramide

SMILES:

CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI:

InChI=1/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3

InChIKey:

AGUIVNYEYSCPNI-UHFFFAOYAF

Std. InChI:

InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3

Std. InChIKey:

AGUIVNYEYSCPNI-UHFFFAOYSA-N

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Wikipedia Article(s)

Tetryl (C₇H₅N₅O₈) is a sensitive explosive compound used to make detonators and explosive booster charges. Tetryl is an odorless yellow crystalline solid that is not found naturally in the environment. Under certain conditions, tetryl can exist as dust in air. It is slightly soluble in water and in other liquids. It is essentially TNT with an added nitrogen atom and O₂N group. Tetryl was used mainly during World Wars I and II and later conflicts. Tetryl is usually used on its own, though can sometimes be found in compositions such as tetrytol. Tetryl is no longer manufactured or used in the United States, but can still be found in legacy munitions such as the M14 anti-personnel landmine. Read more... or Edit at Wikipedia...

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Supplemental Information

User Data

experimental physchem properties

Boiling Point: 356-374F (Explodes)

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: Explodes

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.57

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Solubility: 0.02%

No description available

Ionization Potential: ?

No description available

Vapor Pressure: <1 mmHg

No description available

miscellaneous

Appearance: Colorless to yellow, odorless, crystalline solid.

Visual appearance of the given substance.

First Aid: Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, skin absorption, ingestion, skin and/or eye contact

No description available

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

No description available

Target Organs: Eyes, skin, respiratory system, central nervous system, liver, kidneys

No description available

Incompatibilities and Reactivities: Oxidizable materials, hydrazine

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily

No description available

Exposure Limits: NIOSH REL : TWA 1.5 mg/m 3 [skin] OSHA PEL : TWA 1.5 mg/m 3 [skin]

No description available

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Nitramine

479-45-8 [RN]

benzenamine, N-methyl-N,2,4,6-tetranitro-

N-Methyl-N,2,4,6-tetranitroaniline

Tetralit

2,4, 6-(Trinitrophenyl)methylnitramine

2,4, 6-(Trinitrophenyl)methylnitroamine

2,4, 6-Trinitrophenyl-N-methylnitramine

2,4,6-(Trinitrophenyl)methylnitroamine

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	1.49	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	1.49	ACD/LogD (pH 7.4):	1.49
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	13	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	186.52 Å²
Index of Refraction:	1.7	Molar Refractivity:	61.59 cm³
Molar Volume:	159.2 cm³	Polarizability:	24.41 10^-24cm³
Surface Tension:	93 dyne/cm	Density:	1.803 g/cm³
Flash Point:	258.4 °C	Enthalpy of Vaporization:	77.3 kJ/mol
Boiling Point:	503.7 °C at 760 mmHg	Vapour Pressure:	2.84E-10 mmHg at 25°C

MeSH

EPI Summary

            
 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

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 16, 0, 0, 0, 3, 2, 0, 0, 6, 12, 0, 1, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	HIVPR, HIV protease	1hpx	0.53
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.45
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.12
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.11
Serine Proteases	FXa, factor Xa	1f0r	0.03
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.02
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	Trypsin	1bju	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00