ChemSpider 2D Image | N-Dodecylcyclobutanecarboxamide | C17H33NO

N-Dodecylcyclobutanecarboxamide

  • Molecular FormulaC17H33NO
  • Average mass267.450 Da
  • Monoisotopic mass267.256226 Da
  • ChemSpider ID3269729

More details:

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

Cyclobutanecarboxamide, N-dodecyl- [ACD/Index Name]
N-Dodecylcyclobutancarboxamid [German] [ACD/IUPAC Name]
N-Dodecylcyclobutanecarboxamide [ACD/IUPAC Name]
N-Dodécylcyclobutanecarboxamide [French] [ACD/IUPAC Name]
723756-03-4 [RN]
AC1N2TE7
AGN-PC-0L4IPN
MCULE-8647935254
MolPort-002-826-605
ZINC08452250

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

AN-652/40890240 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 412.6±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 254.6±4.5 °C
    Index of Refraction: 1.474
    Molar Refractivity: 82.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.73
    ACD/LogD (pH 5.5): 5.74
    ACD/BCF (pH 5.5): 13564.87
    ACD/KOC (pH 5.5): 31591.54
    ACD/LogD (pH 7.4): 5.74
    ACD/BCF (pH 7.4): 13564.89
    ACD/KOC (pH 7.4): 31591.58
    Polar Surface Area: 29 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 292.6±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-007  (Modified Grain method)
    Subcooled liquid VP: 8.85E-006 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):  0.1438
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -4.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9388
   Biowin2 (Non-Linear Model)     :   0.9769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8523  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9364  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6587
   Biowin6 (MITI Non-Linear Model):   0.7339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1638
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00118 Pa (8.85E-006 mm Hg)
  Log Koa (Koawin est  ): 10.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.0103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0841 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.451 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7647 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.525E+004
      Log Koc:  4.656 

 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 = 2.915 (BCF = 821.9)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1676  hours   (69.82 days)
    Half-Life from Model Lake : 1.842E+004  hours   (767.4 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.37            9.24         1000       
   Water     7.53            360          1000       
   Soil      38.1            720          1000       
   Sediment  54              3.24e+003    0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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