ChemSpider 2D Image | 1,1'-(1,6-Hexanediyl)bis[4-(2-pyridinyl)piperazine] | C24H36N6

1,1'-(1,6-Hexanediyl)bis[4-(2-pyridinyl)piperazine]

  • Molecular FormulaC24H36N6
  • Average mass408.583 Da
  • Monoisotopic mass408.300140 Da
  • ChemSpider ID9699136

More details:

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

1,1'-(1,6-Hexandiyl)bis[4-(2-pyridinyl)piperazin] [German] [ACD/IUPAC Name]
1,1'-(1,6-Hexanediyl)bis[4-(2-pyridinyl)piperazine] [ACD/IUPAC Name]
1,1'-(1,6-Hexanediyl)bis[4-(2-pyridinyl)pipérazine] [French] [ACD/IUPAC Name]
Piperazine, 1,1'-(1,6-hexanediyl)bis[4-(2-pyridinyl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 582.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.1±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 122.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): -2.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 11.98
Polar Surface Area: 39 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 371.6±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-008 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):  9.766
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6807.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.147E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -17.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5772
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8487  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0688  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3897
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7488
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 21.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  1.11E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.1123 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.661 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.292E+006
      Log Koc:  6.517 

 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 = 2.412 (BCF = 258)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.996E+016  hours   (8.316E+014 days)
    Half-Life from Model Lake : 2.177E+017  hours   (9.072E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       1.14e-011       0.855        1000       
   Water     4.01            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.91            3.89e+004    0          
     Persistence Time: 8.15e+003 hr

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