ChemSpider 2D Image | Hexamine | C6H12N4


  • Molecular FormulaC6H12N4
  • Average mass140.186 Da
  • Monoisotopic mass140.106201 Da
  • ChemSpider ID3959

More details:

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

Hexamine [JAN]
1,3,5,7-Tetraazatricyclo[,7]decan [German] [ACD/IUPAC Name]
1,3,5,7-Tetraazatricyclo[,7]decane [ACD/Index Name] [ACD/IUPAC Name]
1,3,5,7-Tétraazatricyclo[,7]décane [French] [ACD/IUPAC Name]
100-97-0 [RN]
202-905-8 [EINECS]
hexamethylene tetramine
Hexamethylenetetramine [Wiki]

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

398160_SIAL [DBID]
AI3-09611 [DBID]
AIDS018490 [DBID]
AIDS-018490 [DBID]
BSPBio_003380 [DBID]
Caswell No. 482 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless crystals or white powder OU Chemical Safety Data (No longer updated) More details
      white crystalline powder OU Chemical Safety Data (No longer updated) More details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

      Stable, but moisture sensitive. Highly flammable. Incompatible with oxidizing agents, acids, aluminium, zinc.Reacts violently or explosively with 1-bromopentaborane and sodium peroxide.Hygroscopic. OU Chemical Safety Data (No longer updated) More details
      Stable. Incompatible with strong acids, strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IVN-RAT LD50 9200 mg kg-1 OU Chemical Safety Data (No longer updated) More details
      Organic Compound; Amine; Food Toxin; Metabolite; Preservative; Household Toxin; Synthetic Compound; Food Additive Toxin, Toxin-Target Database T3D4834
      SCU-MUS LD50 215 mg kg-1, IVN-RAT LD50 9200 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      11/1/1943 12:00:00 AM Alfa Aesar 36462, A17213
      11-43 Alfa Aesar 36462, A17213
      2/24/1937 12:00:00 AM Alfa Aesar 36462
      24-37 Alfa Aesar 36462, A17213
      4.1 Alfa Aesar 36462, A17213
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar 36462, A17213
      H228-H317 Alfa Aesar 36462, A17213
      J01XX05 Wikidata Q71969
      Nov-43 Alfa Aesar 36462, A17213
      P210-P261-P280-P240-P363-P501a Alfa Aesar 36462, A17213
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Safety glasses. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar 36462, A17213
    • Target Organs:

      Antibiotic TargetMol T0405
    • Chemical Class:

      A polycyclic cage that is adamantane in which the carbon atoms at positions 1, 3, 5 and 7 are replaced by nitrogen atoms. ChEBI, CHEBI:6824
    • Bio Activity:

      Antibacterial MedChem Express HY-B0514
      Anti-infection MedChem Express HY-B0514
      Anti-infection; MedChem Express HY-B0514
      Hexamethylenetetramine(Methenamine) is an antibiotic used for the treatment of urinary tract infection.; Target: Antibacterial; Using an in vitro system that simulates the dynamics of the urinary tract, it is shown that concentrations of formaldehyde > 25 ?g/ml can be achieved in urine containing > 0.6 mg of methenamine per ml at pH < 5.7 or > 1 mg/ml at pH < 5.85. MedChem Express HY-B0514
      Microbiology & Virology TargetMol T0405
      Others TargetMol T0405
  • Gas Chromatography
    • Retention Index (Kovats):

      1088 (estimated with error: 174) NIST Spectra mainlib_228325, replib_297851, replib_3752, replib_153442, replib_290732, replib_379636
      1273 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 210 C; CAS no: 100970; Active phase: SE-30; Carrier gas: N2; Substrate: Inerton N AW (1), NaCl (2), and steel powder (3); Data type: Kovats RI; Authors: Lenchik, N.V.; Rudenko, B.A.; Dzhabarov, D.N., Gas chromatographic analysis of nitrogen-containing pharmaceticals using a thermoaerosol detector and non-porous sorbents, Zh. Anal. Khim., , 1986, 1438-1443.) NIST Spectra nist ri
    • Retention Index (Lee):

      206.78 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 100970; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 252.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 103.9±14.1 °C
Index of Refraction: 1.731
Molar Refractivity: 39.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 51.53
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.31
ACD/KOC (pH 7.4): 81.87
Polar Surface Area: 13 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 73.1±5.0 dyne/cm
Molar Volume: 98.2±5.0 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) =  -4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.091  (Modified Grain method)
    MP  (exp database):  >250 deg C
    VP  (exp database):  4.00E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00996 mm Hg (25 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: -4.15 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.49e+005 mg/L (12 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  449000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-001  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.64E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.15  (KowWin est)
  Log Kaw used:  -7.174  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1402
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8702  (months      )
   Biowin4 (Primary Survey Model) :   2.4935  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0741
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1834
 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):  1.33 Pa (0.00996 mm Hg)
  Log Koa (Koawin est  ): 3.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-006 
       Octanol/air (Koa) model:  2.59E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.16E-005 
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  2.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 508.6900 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.139 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.7
      Log Koc:  1.738 

 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: -4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 4.227E+005  hours   (1.761E+004 days)
    Half-Life from Model Lake : 4.611E+006  hours   (1.921E+005 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       0.0123          0.505        1000       
   Water     52              1.44e+003    1000       
   Soil      47.9            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 948 hr


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