ChemSpider 2D Image | N,N'-1,4-Cyclohexanediylbis(3-methylbutanamide) | C16H30N2O2

N,N'-1,4-Cyclohexanediylbis(3-methylbutanamide)

  • Molecular FormulaC16H30N2O2
  • Average mass282.422 Da
  • Monoisotopic mass282.230713 Da
  • ChemSpider ID3769109

More details:

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

Butanamide, N,N'-1,4-cyclohexanediylbis[3-methyl- [ACD/Index Name]
N,N'-1,4-Cyclohexandiylbis(3-methylbutanamid) [German] [ACD/IUPAC Name]
N,N'-1,4-Cyclohexanediylbis(3-methylbutanamide) [ACD/IUPAC Name]
N,N'-1,4-Cyclohexanediylbis(3-méthylbutanamide) [French] [ACD/IUPAC Name]
3-METHYL-N-[4-(3-METHYLBUTANAMIDO)CYCLOHEXYL]BUTANAMIDE
3-methyl-N-[4-(3-methylbutanoylamino)cyclohexyl]butanamide
3-Methyl-N-[4-(3-methyl-butyrylamino)-cyclohexyl]-butyramide
548468-12-8 [RN]
MFCD03403554
N,N'-cyclohexane-1,4-diylbis(3-methylbutanamide)

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 499.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 174.4±23.3 °C
    Index of Refraction: 1.483
    Molar Refractivity: 81.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.54
    ACD/KOC (pH 5.5): 483.95
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.54
    ACD/KOC (pH 7.4): 483.95
    Polar Surface Area: 58 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 36.2±5.0 dyne/cm
    Molar Volume: 285.3±5.0 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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.72E-007 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):  66.77
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4894.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -8.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0334
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8511  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2281
   Biowin6 (MITI Non-Linear Model):   0.0808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2988
 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):  2.29E-005 Pa (1.72E-007 mm Hg)
  Log Koa (Koawin est  ): 11.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.0274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.825 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2438 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.5
      Log Koc:  2.336 

 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 = 1.434 (BCF = 27.13)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.627E+006  hours   (3.178E+005 days)
    Half-Life from Model Lake : 8.321E+007  hours   (3.467E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.00749         4.41         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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