ChemSpider 2D Image | 4-Ethyl-5-methylheptanamide | C10H21NO

4-Ethyl-5-methylheptanamide

  • Molecular FormulaC10H21NO
  • Average mass171.280 Da
  • Monoisotopic mass171.162308 Da
  • ChemSpider ID476861

More details:

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

4-Ethyl-5-methylheptanamid [German] [ACD/IUPAC Name]
4-Ethyl-5-methylheptanamide [ACD/IUPAC Name]
4-Éthyl-5-méthylheptanamide [French] [ACD/IUPAC Name]
Heptanamide, 4-ethyl-5-methyl- [ACD/Index Name]
54789-40-1 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 304.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 138.2±19.0 °C
Index of Refraction: 1.444
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.12
ACD/KOC (pH 5.5): 795.08
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.12
ACD/KOC (pH 7.4): 795.08
Polar Surface Area: 43 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 195.2±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000555  (Modified Grain method)
    Subcooled liquid VP: 0.0021 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):  351.2
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1088.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.562E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -5.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8762
   Biowin2 (Non-Linear Model)     :   0.9633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7664  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8060  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4267
   Biowin6 (MITI Non-Linear Model):   0.5109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1982
 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):  0.28 Pa (0.0021 mm Hg)
  Log Koa (Koawin est  ): 7.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  2.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000387 
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.00185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6866 E-12 cm3/molecule-sec
      Half-Life =     0.641 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  626.1
      Log Koc:  2.797 

 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 = 1.317 (BCF = 20.76)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7096  hours   (295.7 days)
    Half-Life from Model Lake : 7.752E+004  hours   (3230 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.776           15.4         1000       
   Water     23.1            360          1000       
   Soil      75.9            720          1000       
   Sediment  0.196           3.24e+003    0          
     Persistence Time: 545 hr

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