ChemSpider 2D Image | 6,6'-(1,3-Propanediyl)bis(1,4,8,11-tetraazacyclotetradecane) | C23H52N8

6,6'-(1,3-Propanediyl)bis(1,4,8,11-tetraazacyclotetradecane)

  • Molecular FormulaC23H52N8
  • Average mass440.713 Da
  • Monoisotopic mass440.431488 Da
  • ChemSpider ID413488

More details:

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

1,4,8,11-Tetraazacyclotetradecane, 6,6'-(1,3-propanediyl)bis- [ACD/Index Name]
6,6'-(1,3-Propandiyl)bis(1,4,8,11-tetraazacyclotetradecan) [German] [ACD/IUPAC Name]
6,6'-(1,3-Propanediyl)bis(1,4,8,11-tetraazacyclotetradecane) [ACD/IUPAC Name]
6,6'-(1,3-Propanediyl)bis(1,4,8,11-tétraazacyclotétradécane) [French] [ACD/IUPAC Name]
1,4,8,11-Tetraaza-6-[2-(3,6,10,13-tetraazacyclotetradecyl)propyl]cyclotetradecane
IPS31

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

AIDS070472 [DBID]
AIDS-070472 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 623.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 355.2±26.6 °C
Index of Refraction: 1.442
Molar Refractivity: 131.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.17
ACD/LogD (pH 5.5): -6.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 495.1±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) =  -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-014  (Modified Grain method)
    Subcooled liquid VP: 6.94E-012 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):  6.942e+004
       log Kow used: -0.70 (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 :   5.12E-030  atm-m3/mole
   Group Method:   9.52E-036  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.439E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (KowWin est)
  Log Kaw used:  -27.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7684
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1955
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2510
 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):  9.25E-010 Pa (6.94E-012 mm Hg)
  Log Koa (Koawin est  ): 26.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E+003 
       Octanol/air (Koa) model:  2.34E+014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 689.2299 E-12 cm3/molecule-sec
      Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.174 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.094E+006
      Log Koc:  6.851 

 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: -0.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-036 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.291E+032  hours   (5.38E+030 days)
    Half-Life from Model Lake : 1.408E+033  hours   (5.869E+031 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       3.37e-023       0.372        1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

Click to predict properties on the Chemicalize site


Advertisement