ChemSpider 2D Image | N-Ethylhexanamide | C8H17NO

N-Ethylhexanamide

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID221771

More details:






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

Hexanamide, N-ethyl- [ACD/Index Name]
N-Ethylhexanamid [German] [ACD/IUPAC Name]
N-Ethylhexanamide [ACD/IUPAC Name]
N-Éthylhexanamide [French] [ACD/IUPAC Name]
13092-79-0 [RN]
Hexanamide, N-ethyl
N-ethyl caproamide

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

NSC75457 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 235.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 131.0±3.4 °C
Index of Refraction: 1.427
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.01
ACD/KOC (pH 5.5): 275.63
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.01
ACD/KOC (pH 7.4): 275.63
Polar Surface Area: 29 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 166.5±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00176  (Modified Grain method)
    Subcooled liquid VP: 0.00512 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):  2552
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9347.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -5.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9979
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1268  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1156  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6606
   Biowin6 (MITI Non-Linear Model):   0.8120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0787
 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):  0.683 Pa (0.00512 mm Hg)
  Log Koa (Koawin est  ): 7.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-006 
       Octanol/air (Koa) model:  3.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000159 
       Mackay model           :  0.000351 
       Octanol/air (Koa) model:  0.000274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5678 E-12 cm3/molecule-sec
      Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  175.6
      Log Koc:  2.245 

 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 = 0.655 (BCF = 4.515)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6939  hours   (289.1 days)
    Half-Life from Model Lake :  7.58E+004  hours   (3158 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.849           14.6         1000       
   Water     30.9            360          1000       
   Soil      68.2            720          1000       
   Sediment  0.087           3.24e+003    0          
     Persistence Time: 488 hr




                    

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