ChemSpider 2D Image | Octanamide | C8H17NO

Octanamide

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID62622

More details:






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

211-066-7 [EINECS]
629-01-6 [RN]
HEPTYLFORMAMIDE
Octanamid [German] [ACD/IUPAC Name]
Octanamide [ACD/Index Name] [ACD/IUPAC Name]
Octanamide [French] [ACD/Index Name] [ACD/IUPAC Name]
Caprylamide
MFCD00191675
MG8
n-Octanamide
More...

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

1X5804D710 [DBID]
NSC 5515 [DBID]
NSC5515 [DBID]
UNII:1X5804D710 [DBID]
UNII-1X5804D710 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1226 (estimated with error: 83) NIST Spectra mainlib_243311
    • Retention Index (Normal Alkane):

      1326 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 629016; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 274.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 120.0±18.4 °C
Index of Refraction: 1.442
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.08
ACD/KOC (pH 5.5): 506.01
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.08
ACD/KOC (pH 7.4): 506.01
Polar Surface Area: 43 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 161.4±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00716  (Modified Grain method)
    MP  (exp database):  108 deg C
    BP  (exp database):  239 deg C
    Subcooled liquid VP: 0.0467 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):  2429
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3844.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.555E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -5.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.382
      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)    :   0.7096
   Biowin6 (MITI Non-Linear Model):   0.8668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0268
 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):  6.23 Pa (0.0467 mm Hg)
  Log Koa (Koawin est  ): 7.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E-007 
       Octanol/air (Koa) model:  5.92E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-005 
       Mackay model           :  3.85E-005 
       Octanol/air (Koa) model:  0.000473 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8973 E-12 cm3/molecule-sec
      Half-Life =     0.829 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.2
      Log Koc:  2.349 

 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 = 0.674 (BCF = 4.721)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+004  hours   (477.1 days)
    Half-Life from Model Lake :  1.25E+005  hours   (5209 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.733           19.9         1000       
   Water     28.9            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.0828          3.24e+003    0          
     Persistence Time: 540 hr




                    

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