ChemSpider 2D Image | N,N,N',N'-Tetrabutylhexanediamide | C22H44N2O2

N,N,N',N'-Tetrabutylhexanediamide

  • Molecular FormulaC22H44N2O2
  • Average mass368.597 Da
  • Monoisotopic mass368.340271 Da
  • ChemSpider ID2206845

More details:

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

Hexanediamide, N1,N1,N6,N6-tetrabutyl- [ACD/Index Name]
N,N,N',N'-Tetrabutylhexandiamid [German] [ACD/IUPAC Name]
N,N,N',N'-Tetrabutylhexanediamide [ACD/IUPAC Name]
N,N,N',N'-Tétrabutylhexanediamide [French] [ACD/IUPAC Name]
Hexanedioic acid bis-dibutylamide
MFCD03401439
N,N,N',N'-tetrabutyladipicamide
N,N-dibutyl-N',N'-dibutylhexane-1,6-diamide

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 494.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 180.4±16.4 °C
    Index of Refraction: 1.469
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3882.50
    ACD/KOC (pH 5.5): 12902.66
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3882.50
    ACD/KOC (pH 7.4): 12902.69
    Polar Surface Area: 41 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 400.4±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-009  (Modified Grain method)
    Subcooled liquid VP: 1.65E-007 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):  0.08461
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24088 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.915E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -6.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4261
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4695  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.8031  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6611
   Biowin6 (MITI Non-Linear Model):   0.6470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4730
 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):  2.2E-005 Pa (1.65E-007 mm Hg)
  Log Koa (Koawin est  ): 12.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  0.497 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.831 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.4413 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.597E+005
      Log Koc:  5.203 

 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 = 2.584 (BCF = 384)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.561E+005  hours   (1.067E+004 days)
    Half-Life from Model Lake : 2.794E+006  hours   (1.164E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.236           3.64         1000       
   Water     14              208          1000       
   Soil      54.9            416          1000       
   Sediment  30.9            1.87e+003    0          
     Persistence Time: 473 hr

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