ChemSpider 2D Image | N,N'-Bis(4-phenyl-2-butanyl)hexanediamide | C26H36N2O2

N,N'-Bis(4-phenyl-2-butanyl)hexanediamide

  • Molecular FormulaC26H36N2O2
  • Average mass408.576 Da
  • Monoisotopic mass408.277679 Da
  • ChemSpider ID2205492

More details:

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

Hexanediamide, N1,N6-bis(1-methyl-3-phenylpropyl)- [ACD/Index Name]
N,N'-Bis(4-phenyl-2-butanyl)hexandiamid [German] [ACD/IUPAC Name]
N,N'-Bis(4-phenyl-2-butanyl)hexanediamide [ACD/IUPAC Name]
N,N'-Bis(4-phényl-2-butanyl)hexanediamide [French] [ACD/IUPAC Name]
Hexanedioic acid bis-[(1-methyl-3-phenyl-propyl)-amide]
MFCD02054751
N-(1-methyl-3-phenylpropyl)-N'-(1-methyl-3-phenylpropyl)hexane-1,6-diamide
N,N'-bis(1-methyl-3-phenylpropyl)hexanediamide
N,N'-bis(4-phenylbutan-2-yl)hexanediamide

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 650.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 188.2±31.7 °C
    Index of Refraction: 1.538
    Molar Refractivity: 123.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1855.03
    ACD/KOC (pH 5.5): 7604.71
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1855.03
    ACD/KOC (pH 7.4): 7604.73
    Polar Surface Area: 58 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 393.7±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-014  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  0.05846
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16307 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.955E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -10.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3388
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0821  (months      )
   Biowin4 (Primary Survey Model) :   3.5418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0834
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3961
 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):  4.89E-009 Pa (3.67E-011 mm Hg)
  Log Koa (Koawin est  ): 15.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  613 
       Octanol/air (Koa) model:  1.6E+003 
   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 =  56.3993 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.276 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    :  2.99E+006
      Log Koc:  6.476 

 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 = 2.507 (BCF = 321.3)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.096E+009  hours   (4.566E+007 days)
    Half-Life from Model Lake : 1.195E+010  hours   (4.981E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.0416          4.55         1000       
   Water     5.07            1.44e+003    1000       
   Soil      54.6            2.88e+003    1000       
   Sediment  40.2            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

    Click to predict properties on the Chemicalize site


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