ChemSpider 2D Image | 1,4,7-Trimethyl-1,4,7-triazonane | C9H21N3

1,4,7-Trimethyl-1,4,7-triazonane

  • Molecular FormulaC9H21N3
  • Average mass171.283 Da
  • Monoisotopic mass171.173553 Da
  • ChemSpider ID476078

More details:






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

1,4,7-Trimethyl-1,4,7-triazacyclononane
1,4,7-Trimethyl-1,4,7-triazonan [German] [ACD/IUPAC Name]
1,4,7-Trimethyl-1,4,7-triazonane [ACD/IUPAC Name]
1,4,7-Triméthyl-1,4,7-triazonane [French] [ACD/IUPAC Name]
1H-1,4,7-Triazonine, octahydro-1,4,7-trimethyl- [ACD/Index Name]
N,N′,N″-trimethyl-1,4,7-triazacyclononane
[96556-05-7]
1,4,7-trimethyl-1,4,7-triazacyclononane, min.
96556-05-7 [RN]
http://en.atomaxchem.com/96556-05-7.html
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

311294_ALDRICH [DBID]
92795_FLUKA [DBID]
MFCD00012359 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 207.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 68.3±0.0 °C
Index of Refraction: 1.457
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.91
ACD/LogD (pH 5.5): -3.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 10 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 192.8±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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0337  (Modified Grain method)
    Subcooled liquid VP: 0.0588 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: -0.68 (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 :   6.98E-012  atm-m3/mole
   Group Method:   2.03E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.595E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -9.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0502
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0562  (months      )
   Biowin4 (Primary Survey Model) :   2.7366  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0677
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3473
 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):  7.84 Pa (0.0588 mm Hg)
  Log Koa (Koawin est  ): 8.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-007 
       Octanol/air (Koa) model:  0.00018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-005 
       Mackay model           :  3.06E-005 
       Octanol/air (Koa) model:  0.0142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.8986 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.963 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  336.3
      Log Koc:  2.527 

 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: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.775E+008  hours   (1.573E+007 days)
    Half-Life from Model Lake : 4.118E+009  hours   (1.716E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.36e-005       0.966        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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