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ChemSpider 2D Image | N,N'-1,4-Phenylenebis(2-ethylhexanamide) | C22H36N2O2

N,N'-1,4-Phenylenebis(2-ethylhexanamide)

  • Molecular FormulaC22H36N2O2
  • Average mass360.533 Da
  • Monoisotopic mass360.277679 Da
  • ChemSpider ID4252319

More details:

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

Hexanamide, N,N'-1,4-phenylenebis[2-ethyl- [ACD/Index Name]
N,N'-1,4-Phenylenbis(2-ethylhexanamid) [German] [ACD/IUPAC Name]
N,N'-1,4-Phenylenebis(2-ethylhexanamide) [ACD/IUPAC Name]
N,N'-1,4-Phénylènebis(2-éthylhexanamide) [French] [ACD/IUPAC Name]
N,N'-benzene-1,4-diylbis(2-ethylhexanamide)
2-Ethyl-hexanoic acid [4-(2-ethyl-hexanoylamino)-phenyl]-amide
2-ETHYL-N-[4-(2-ETHYLHEXANAMIDO)PHENYL]HEXANAMIDE
2-ethyl-N-[4-(2-ethylhexanoylamino)phenyl]hexanamide
2-ethyl-N-{4-[(2-ethylhexanoyl)amino]phenyl}hexanamide
MFCD03403812

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 559.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 163.8±25.5 °C
    Index of Refraction: 1.535
    Molar Refractivity: 110.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 5.81
    ACD/BCF (pH 5.5): 15373.89
    ACD/KOC (pH 5.5): 34551.39
    ACD/LogD (pH 7.4): 5.81
    ACD/BCF (pH 7.4): 15376.58
    ACD/KOC (pH 7.4): 34557.42
    Polar Surface Area: 58 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 354.4±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-012  (Modified Grain method)
    Subcooled liquid VP: 1.4E-009 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):  0.04412
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.935E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -7.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2131
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8907  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2766  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2213
   Biowin6 (MITI Non-Linear Model):   0.0898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7589
 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):  1.87E-007 Pa (1.4E-009 mm Hg)
  Log Koa (Koawin est  ): 13.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.1 
       Octanol/air (Koa) model:  15.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9367 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.877E+004
      Log Koc:  4.896 

 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 = 2.884 (BCF = 764.7)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.309E+006  hours   (1.379E+005 days)
    Half-Life from Model Lake : 3.609E+007  hours   (1.504E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.239           7.79         1000       
   Water     7.41            360          1000       
   Soil      42.1            720          1000       
   Sediment  50.2            3.24e+003    0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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