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
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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-tetranitroaniline

SMILES:

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

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 Copy

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 Copy

Std. InChIKey:

AGUIVNYEYSCPNI-UHFFFAOYSA-N

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Identifiers

Names and Synonyms
Database ID(s)

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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...

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

BRN 0964788

CCRIS 3143

HSDB 2857

NSC 2166

NSC2166

UN0208

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

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

                    
 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

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

Medical Subject Headings Classification

SimBioSys LASSO

RSC Databases