InChI=1/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)

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Inherent Properties, Identifiers and References

ChemSpider ID:	7667
Empirical Formula:	C₃H₆N₆
Molecular Weight:	126.1199
Nominal Mass:	126 Da
Average Mass:	126.1199 Da
Monoisotopic Mass:	126.065394 Da

Systematic Name:

1,3,5-triazine-2,4,6-triamine

SMILES:

n1c(nc(nc1N)N)N Copy

InChI:

InChI=1/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9) Copy

InChIKey:

JDSHMPZPIAZGSV-UHFFFAOYAF

Std. InChI:

InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9) Copy

Std. InChIKey:

JDSHMPZPIAZGSV-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

1,3,5-triazine-2,4,6(1H,3H,5H)-triimine

1,3,5-triazine-2,4-diamine, 1,6-dihydro-6-imino-

6-Imino-1,6-dihydro-1,3,5-triazine-2,4-diamine

melamin

1,3, 5-Triazine-2,4,6-triamine

1,3,5-Triazin-2,4,6-triamin

1,3,5-triazine-2,4,6(1H,3H,5H)triime

1,3,5-triazine-2,4,6(1H,3H,5H)triimine

1,3,5-triazine-2,4,6-triamine

108-78-1 [RN]

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

240818_ALDRICH

63600_FLUKA

A2804/0118538

AI3-14883

AIDS019778

AIDS-019778

BRN 0124341

c0258

C08737

CCRIS 373

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Predicted Properties

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

ACD/LogP:	-1.37	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	-1.76	ACD/LogD (pH 7.4):	-1.38
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1.75	ACD/KOC (pH 7.4):	4.21
#H bond acceptors:	6	#H bond donors:	6
#Freely Rotating Bonds:	0	Polar Surface Area:	48.39 Å²
Index of Refraction:	1.826	Molar Refractivity:	33.23 cm³
Molar Volume:	75.9 cm³	Polarizability:	13.17 10^-24cm³
Surface Tension:	153.2 dyne/cm	Density:	1.66 g/cm³
Flash Point:	325.3 °C	Enthalpy of Vaporization:	83.94 kJ/mol
Boiling Point:	557.5 °C at 760 mmHg	Vapour Pressure:	1.82E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.38
    Log Kow (Exper. database match) =  -1.37
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-008  (Modified Grain method)
    MP  (exp database):  345 dec deg C
    VP  (exp database):  3.59E-10 mm Hg at 20 deg C
    Subcooled liquid VP: 5.25E-007 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3240 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1040.5 mg/L
    Wat Sol (Exper. database match) =  3240.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-013  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.84E-14  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.37  (exp database)
  Log Kaw used:  -12.124  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0042
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2697  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0193
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0756
 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):  7E-005 Pa (5.25E-007 mm Hg)
  Log Koa (Koawin est  ): 10.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  0.0139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.774 
       Octanol/air (Koa) model:  0.527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6596 E-12 cm3/molecule-sec
      Half-Life =    16.216 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.691 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.79
      Log Koc:  1.318 

 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: -1.37 (expkow database)

 Volatilization from Water:
    Henry LC:  1.84E-014 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.573E+010  hours   (1.489E+009 days)
    Half-Life from Model Lake : 3.898E+011  hours   (1.624E+010 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       4.8e-007        389          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

User Data

experimental physchem properties

Melting Point: ca 350 dec.

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 345

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: sublimes

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

Specific Gravity: 1.573

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

miscellaneous

Appearance: white crystalline powder

Visual appearance of the given substance.

Stability: Stable. Incompatible with strong acids, strong oxidizing agents.Nonflammable.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 3248 mg kg-1, ORL-MUS LD50 3296 mg kg-1, SKN-RBT LD50 > 1000 mg kg-1, IPR-MUS LD50 800 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: WARNING: Irreversible damage risk, protect skin/eyes/lungs.

See Chemical Safety

Safety: Safety glasses, gloves, good ventilation.

See Chemical Safety

Medical Subject Headings Classification

SimBioSys LASSO

RSC Databases