ChemSpider 2D Image | triazacyclononane | C6H15N3


  • Molecular FormulaC6H15N3
  • Average mass129.203 Da
  • Monoisotopic mass129.126602 Da
  • ChemSpider ID163681

More details:

Featured data source

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

1,4,7-Triazonan [German] [ACD/IUPAC Name]
1,4,7-Triazonane [ACD/IUPAC Name]
1,4,7-Triazonane [French] [ACD/IUPAC Name]
1H-1,4,7-Triazonine, octahydro- [ACD/Index Name]
4730-54-5 [RN]

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

90610_FLUKA [DBID]
AIDS148536 [DBID]
AIDS-148536 [DBID]
CHEBI:37405 [DBID]
NCI60_028927 [DBID]
NSC 681101 [DBID]
NSC681101 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 254.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 87.2±13.5 °C
Index of Refraction: 1.424
Molar Refractivity: 37.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.76
ACD/LogD (pH 5.5): -5.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 36 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 147.8±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) =  -1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00554  (Modified Grain method)
    Subcooled liquid VP: 0.0176 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):  1e+006
       log Kow used: -1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-013  atm-m3/mole
   Group Method:   5.73E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.419E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.31  (KowWin est)
  Log Kaw used:  -10.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1475
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9870  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7912  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5460
   Biowin6 (MITI Non-Linear Model):   0.3455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6479
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.35 Pa (0.0176 mm Hg)
  Log Koa (Koawin est  ): 9.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-006 
       Octanol/air (Koa) model:  0.000447 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-005 
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  0.0345 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.1042 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  186.7
      Log Koc:  2.271 

 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: -1.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.161E+011  hours   (4.839E+009 days)
    Half-Life from Model Lake : 1.267E+012  hours   (5.279E+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       1.35e-007       1.01         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr


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