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ChemSpider 2D Image | melamine | C3H6N6

melamine

  • Molecular FormulaC3H6N6
  • Average mass126.120 Da
  • Monoisotopic mass126.065392 Da
  • ChemSpider ID7667

More details:



Featured data source



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

1,3,5-Triazin-2,4,6-triamin [German] [ACD/IUPAC Name]
1,3,5-triazine-2,4,6(1H,3H,5H)-triimine [ACD/Index Name]
1,3,5-Triazine-2,4,6-triamine [ACD/Index Name] [ACD/IUPAC Name]
1,3,5-Triazine-2,4,6-triamine [French] [ACD/Index Name] [ACD/IUPAC Name]
1,3,5-triazine-2,4-diamine, 1,6-dihydro-6-imino-
108-78-1 [RN]
2,4,6-Triamino-1,3,5-triazine
203-615-4 [EINECS]
6-Imino-1,6-dihydro-1,3,5-triazine-2,4-diamine
More...

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

MFCD00006055 [DBID]
240818_ALDRICH [DBID]
63600_FLUKA [DBID]
A2804/0118538 [DBID]
AI3-14883 [DBID]
AIDS019778 [DBID]
AIDS-019778 [DBID]
BRN 0124341 [DBID]
c0258 [DBID]
C08737 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong acids, strong oxidizing agents.Nonflammable. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Industrial Precursor/Intermediate; Aromatic Hydrocarbon; Pesticide; Amine; Food Toxin; Metabolite; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3520
      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 1000 mg kg-1, IPR-MUS LD50 800 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      21 Alfa Aesar A11295
      36/37-60 Alfa Aesar A11295
      Safety glasses, gloves, good ventilation. OU Chemical Safety Data (No longer updated) More details
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A11295
    • Chemical Class:

      A trimer of cyanamide, with a 1,3,5-triazine skeleton. ChEBI CHEBI:27915
  • Gas Chromatography
    • Retention Index (Kovats):

      1597 (estimated with error: 83) NIST Spectra mainlib_228586, replib_160319, replib_288676
    • Retention Index (Normal Alkane):

      1538 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 150 C; End T: 210 C; CAS no: 108781; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Pardue, J.R., Multiresidue method for the chromatographic determination of triazine herbicides and their metabolites in raw agricultural products, J. AOAC Int., 78(3), 1995, 856-862.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 557.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 325.3±12.6 °C
Index of Refraction: 1.826
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -1.37
ACD/LogD (pH 5.5): -1.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.71
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.38
Polar Surface Area: 117 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 153.3±3.0 dyne/cm
Molar Volume: 75.9±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) =  -0.38
    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




                    

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