ChemSpider 2D Image | N,N'-Bis(2,6-diethylphenyl)hexanediamide | C26H36N2O2

N,N'-Bis(2,6-diethylphenyl)hexanediamide

  • Molecular FormulaC26H36N2O2
  • Average mass408.576 Da
  • Monoisotopic mass408.277679 Da
  • ChemSpider ID2204205

More details:

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

Hexanediamide, N1,N6-bis(2,6-diethylphenyl)- [ACD/Index Name]
N,N'-Bis(2,6-diethylphenyl)hexandiamid [German] [ACD/IUPAC Name]
N,N'-Bis(2,6-diethylphenyl)hexanediamide [ACD/IUPAC Name]
N,N'-Bis(2,6-diéthylphényl)hexanediamide [French] [ACD/IUPAC Name]
120639-41-0 [RN]
AC1MG5N3
AGN-PC-0KMSQ7
AKOS003303520
Hexanedioic acid bis-[(2,6-diethyl-phenyl)-amide]
MCULE-9523505515
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13033503 [DBID]
ZINC04613997 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 621.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 175.2±31.7 °C
    Index of Refraction: 1.579
    Molar Refractivity: 126.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.74
    ACD/LogD (pH 5.5): 5.55
    ACD/BCF (pH 5.5): 9749.22
    ACD/KOC (pH 5.5): 24937.72
    ACD/LogD (pH 7.4): 5.55
    ACD/BCF (pH 7.4): 9752.16
    ACD/KOC (pH 7.4): 24945.23
    Polar Surface Area: 58 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 380.8±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-014  (Modified Grain method)
    Subcooled liquid VP: 1.58E-011 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):  0.2397
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00019635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.931E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -9.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1920
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8884  (months      )
   Biowin4 (Primary Survey Model) :   3.3950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2243
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5737
 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):  2.11E-009 Pa (1.58E-011 mm Hg)
  Log Koa (Koawin est  ): 14.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  38.2 
   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 =  51.9487 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.471 Hrs
   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    :  8.93E+005
      Log Koc:  5.951 

 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 = 2.954 (BCF = 900.4)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.34E+008  hours   (5.585E+006 days)
    Half-Life from Model Lake : 1.462E+009  hours   (6.092E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.0834          4.94         1000       
   Water     9.66            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  16.9            1.3e+004     0          
     Persistence Time: 2.19e+003 hr

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