ChemSpider 2D Image | N-Hexylacetamide | C8H17NO

N-Hexylacetamide

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID22553

More details:






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

(1Z)-N-Hexylethanimidic acid [ACD/IUPAC Name]
(1Z)-N-Hexylethanimidsäure [German] [ACD/IUPAC Name]
7501-79-3 [RN]
Acetamide, N-hexyl- [ACD/Index Name]
ACETAMIDE,N-HEXYL-
Acide (1Z)-N-hexyléthanimidique [French] [ACD/IUPAC Name]
Ethanimidic acid, N-hexyl-, (1Z)- [ACD/Index Name]
N-Hexylacetamid [German] [ACD/IUPAC Name]
N-Hexylacetamide [ACD/IUPAC Name]
N-Hexylacétamide [French] [ACD/IUPAC Name]
More...

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

NSC400339 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1217 (estimated with error: 83) NIST Spectra mainlib_46651
      1292 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 180 C; CAS no: 7501793; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Krawczyk, W.; Piotrowski, G.T., Relationships Between Structure and Retention Index for N-Substituted Amides of Aliphatic Acids on a Non-Polar Column, J. Chromatogr., 463, 1989, 297-304.) NIST Spectra nist ri
      1251 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 150 C; CAS no: 7501793; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb G-AW; Data type: Kovats RI; Authors: Zhuravleva I.L.; Golovnya R.V.; Palamarchuk L.F.; Kishkovskii Z.N., Gas-chromatographic determination of N-monoalkylacetamides, J. Anal. Chem. USSR (Engl. Transl.), 33(11), 1978, 1717-1719.) NIST Spectra nist ri
      2069 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.7 m; Column type: Packed; Start T: 150 C; CAS no: 7501793; Active phase: Polyethylene Glycol; Carrier gas: N2; Substrate: Chromosorb G-AW; Data type: Kovats RI; Authors: Zhuravleva I.L.; Golovnya R.V.; Palamarchuk L.F.; Kishkovskii Z.N., Gas-chromatographic determination of N-monoalkylacetamides, J. Anal. Chem. USSR (Engl. Transl.), 33(11), 1978, 1717-1719.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 228.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.0±6.0 kJ/mol
Flash Point: 125.2±11.9 °C
Index of Refraction: 1.445
Molar Refractivity: 42.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.40
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.27
Polar Surface Area: 33 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 28.7±7.0 dyne/cm
Molar Volume: 161.4±7.0 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 =  15.8674 E-12 cm3/molecule-sec
      Half-Life =     0.674 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.089 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    :  167.7
      Log Koc:  2.224 

 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       0.889           16.2         1000       
   Water     30.7            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.0865          3.24e+003    0          
     Persistence Time: 494 hr




                    

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