ChemSpider 2D Image | N,N'-1,6-Hexanediylbis[2-(2,5-dimethylphenoxy)acetamide] | C26H36N2O4

N,N'-1,6-Hexanediylbis[2-(2,5-dimethylphenoxy)acetamide]

  • Molecular FormulaC26H36N2O4
  • Average mass440.575 Da
  • Monoisotopic mass440.267517 Da
  • ChemSpider ID2072031

More details:






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

Acetamide, N,N'-1,6-hexanediylbis[2-(2,5-dimethylphenoxy)- [ACD/Index Name]
N,N'-1,6-Hexandiylbis[2-(2,5-dimethylphenoxy)acetamid] [German] [ACD/IUPAC Name]
N,N'-1,6-Hexanediylbis[2-(2,5-dimethylphenoxy)acetamide] [ACD/IUPAC Name]
N,N'-1,6-Hexanediylbis[2-(2,5-diméthylphénoxy)acétamide] [French] [ACD/IUPAC Name]
2-(2,5-dimethylphenoxy)-N-(6-{[2-(2,5-dimethylphenoxy)acetyl]amino}hexyl)acetamide
2-(2,5-dimethylphenoxy)-N-{6-[2-(2,5-dimethylphenoxy)acetylamino]hexyl}acetamide
N,N'-hexane-1,6-diylbis[2-(2,5-dimethylphenoxy)acetamide]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 697.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 375.7±31.5 °C
Index of Refraction: 1.538
Molar Refractivity: 127.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2678.72
ACD/KOC (pH 5.5): 9892.49
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2678.72
ACD/KOC (pH 7.4): 9892.49
Polar Surface Area: 77 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 407.4±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-015  (Modified Grain method)
    Subcooled liquid VP: 3.65E-012 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):  0.01634
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.834E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -11.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4406
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7015  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6556
   Biowin6 (MITI Non-Linear Model):   0.4035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7954
 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):  4.87E-010 Pa (3.65E-012 mm Hg)
  Log Koa (Koawin est  ): 17.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E+003 
       Octanol/air (Koa) model:  6.11E+004 
   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 = 172.7980 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 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    :  4.229E+005
      Log Koc:  5.626 

 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 = 3.826 (BCF = 6693)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.65E+010  hours   (6.873E+008 days)
    Half-Life from Model Lake :   1.8E+011  hours   (7.498E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.00639         1.49         1000       
   Water     1.72            4.32e+003    1000       
   Soil      52.4            8.64e+003    1000       
   Sediment  45.9            3.89e+004    0          
     Persistence Time: 9.11e+003 hr




                    

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