ChemSpider 2D Image | N,N-Dihexylcyclopentanecarboxamide | C18H35NO

N,N-Dihexylcyclopentanecarboxamide

  • Molecular FormulaC18H35NO
  • Average mass281.477 Da
  • Monoisotopic mass281.271851 Da
  • ChemSpider ID464641

More details:

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

Cyclopentanecarboxamide, N,N-dihexyl- [ACD/Index Name]
N,N-Dihexylcyclopentancarboxamid [German] [ACD/IUPAC Name]
N,N-Dihexylcyclopentanecarboxamide [ACD/IUPAC Name]
N,N-Dihexylcyclopentanecarboxamide [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 392.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 163.3±9.9 °C
Index of Refraction: 1.475
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 9983.65
ACD/KOC (pH 5.5): 25367.68
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 9983.67
ACD/KOC (pH 7.4): 25367.70
Polar Surface Area: 20 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 308.8±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-006  (Modified Grain method)
    Subcooled liquid VP: 4.16E-005 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):  0.07899
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.405E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0405
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1196  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1852  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5877
   Biowin6 (MITI Non-Linear Model):   0.6073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7071
 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):  0.00555 Pa (4.16E-005 mm Hg)
  Log Koa (Koawin est  ): 10.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000541 
       Octanol/air (Koa) model:  0.00755 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0192 
       Mackay model           :  0.0415 
       Octanol/air (Koa) model:  0.377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4832 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.888E+004
      Log Koc:  4.770 

 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 = 2.577 (BCF = 378)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      781.3  hours   (32.55 days)
    Half-Life from Model Lake :       8664  hours   (361 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.242           5.77         1000       
   Water     6.34            360          1000       
   Soil      34.1            720          1000       
   Sediment  59.3            3.24e+003    0          
     Persistence Time: 1.03e+003 hr

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