ChemSpider 2D Image | N,N'-1,6-Hexanediylbis(2-ethylhexanamide) | C22H44N2O2

N,N'-1,6-Hexanediylbis(2-ethylhexanamide)

  • Molecular FormulaC22H44N2O2
  • Average mass368.597 Da
  • Monoisotopic mass368.340271 Da
  • ChemSpider ID102534

More details:

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

13222-16-7 [RN]
236-193-5 [EINECS]
Hexanamide, N,N'-1,6-hexanediylbis[2-ethyl- [ACD/Index Name]
N,N'-1,6-Hexandiylbis(2-ethylhexanamid) [German] [ACD/IUPAC Name]
N,N'-1,6-Hexanediylbis(2-ethylhexanamide) [ACD/IUPAC Name]
N,N'-1,6-Hexanediylbis(2-éthylhexanamide) [French] [ACD/IUPAC Name]
N,N'-Hexane-1,6-diylbis(2-ethylhexanamide)
2-ETHYL-N-[6-(2-ETHYLHEXANAMIDO)HEXYL]HEXANAMIDE
N,N'-hexane-1,6-diylbis[2-ethylhexanamide]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 559.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 151.2±25.5 °C
Index of Refraction: 1.462
Molar Refractivity: 111.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6091.56
ACD/KOC (pH 5.5): 17811.48
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6091.57
ACD/KOC (pH 7.4): 17811.52
Polar Surface Area: 58 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 404.3±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-011  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  0.03758
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.710E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -7.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2092
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8729  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2649  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4609
   Biowin6 (MITI Non-Linear Model):   0.3887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2213
 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):  4.41E-007 Pa (3.31E-009 mm Hg)
  Log Koa (Koawin est  ): 13.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8 
       Octanol/air (Koa) model:  3.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.5139 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.83E+005
      Log Koc:  5.452 

 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 = 2.902 (BCF = 798.2)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.026E+005  hours   (2.927E+004 days)
    Half-Life from Model Lake : 7.664E+006  hours   (3.193E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.179           4.89         1000       
   Water     7.39            360          1000       
   Soil      40.2            720          1000       
   Sediment  52.3            3.24e+003    0          
     Persistence Time: 1e+003 hr

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