ChemSpider 2D Image | 1,5,9-Trimethyl-1,5,9-triazacyclotridecane | C13H29N3

1,5,9-Trimethyl-1,5,9-triazacyclotridecane

  • Molecular FormulaC13H29N3
  • Average mass227.389 Da
  • Monoisotopic mass227.236145 Da
  • ChemSpider ID2018984

More details:

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

1,5,9-Triazacyclotridecane, 1,5,9-trimethyl- [ACD/Index Name]
1,5,9-Trimethyl-1,5,9-triazacyclotridecan [German] [ACD/IUPAC Name]
1,5,9-Trimethyl-1,5,9-triazacyclotridecane [ACD/IUPAC Name]
1,5,9-Triméthyl-1,5,9-triazacyclotridécane [French] [ACD/IUPAC Name]
209900-07-2 [RN]
MFCD00209674 [MDL number]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 283.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 111.2±9.7 °C
Index of Refraction: 1.450
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): -3.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 10 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 263.8±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000339  (Modified Grain method)
    Subcooled liquid VP: 0.00144 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):  2.558e+004
       log Kow used: 1.29 (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 :   2.17E-011  atm-m3/mole
   Group Method:   8.10E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.965E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -9.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0235
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9323  (months      )
   Biowin4 (Primary Survey Model) :   2.6557  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0204
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8273
 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):  0.192 Pa (0.00144 mm Hg)
  Log Koa (Koawin est  ): 10.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-005 
       Octanol/air (Koa) model:  0.0054 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000564 
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.5508 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.360 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3891
      Log Koc:  3.590 

 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 = 0.289 (BCF = 1.947)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.09E+008  hours   (4.542E+006 days)
    Half-Life from Model Lake : 1.189E+009  hours   (4.955E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       7.97e-005       0.945        1000       
   Water     38.8            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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