melamine C3H6N6 structure

C3H6N6 structure
Molecular Formula C3H6N6
Average mass 126.120 Da
Density 1.7±0.1 g/cm3
Boiling Point 557.5±33.0 °C at 760 mmHg
Flash Point 325.3±12.6 °C
Molar Refractivity 33.2±0.3 cm3
Polarizability 13.2±0.5 10-24cm3
Surface Tension 153.3±3.0 dyne/cm
Molar Volume 75.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with strong acids, strong oxidizing agents.Nonflammable. Oxford University Chemical Safety Data (No longer updated) More details
    • 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 1000 mg kg-1, IPR-MUS LD50 800 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

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 Oxford University Chemical Safety Data (No longer updated) More details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