ChemSpider 2D Image | N-ISOPENTYLACETAMIDE | C7H15NO

N-ISOPENTYLACETAMIDE

  • Molecular FormulaC7H15NO
  • Average mass129.200 Da
  • Monoisotopic mass129.115356 Da
  • ChemSpider ID89086

More details:

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

(1E)-N-(3-Methylbutyl)ethanimidic acid [ACD/IUPAC Name]
(1E)-N-(3-Methylbutyl)ethanimidsäure [German] [ACD/IUPAC Name]
13434-12-3 [RN]
Acetamide, N-(3-methylbutyl)- [ACD/Index Name]
Acide (1E)-N-(3-méthylbutyl)éthanimidique [French] [ACD/IUPAC Name]
Ethanimidic acid, N-(3-methylbutyl)-, (1E)- [ACD/Index Name]
N-(3-Methylbutyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Methylbutyl)acetamide [ACD/IUPAC Name]
N-(3-Méthylbutyl)acétamide [French] [ACD/IUPAC Name]
N-(iso-Pentyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B07X8XNE8T [DBID]
AI3-35871 [DBID]
CCRIS 4693 [DBID]
NSC 156656 [DBID]
NSC156656 [DBID]
UNII:B07X8XNE8T [DBID]
UNII-B07X8XNE8T [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1053 (estimated with error: 83) NIST Spectra mainlib_135194, replib_249499
      1114 (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: 13434123; 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

    • Retention Index (Normal Alkane):

      1150 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 13434123; Active phase: BPX5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Bode, H.B.; Wenzel, S.C.; Muller, R.; Schulz, S., Biosinthesis and Identification of Volatiles Released by the Myxobacterium Stigmatella aurantiaca, ChemBioChem, 6, 2005, 2023-2033.) NIST Spectra nist ri
      1866 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 13434123; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) NIST Spectra nist ri
      1816 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 13434123; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1890 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 13434123; Active phase: Supelcowax-10; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Campeanu, G.; Burcea, M.; Doneanu, C.; Namolosanu, I.; Visan, L., GC/MS characterization of the volatiles isolated from the wines obtained from the indigenous cultivar Feteasca Regala, Analusis, 26, 1998, 93-97.) NIST Spectra nist ri
      1855.5 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 180 C; Start time: 5 min; CAS no: 13434123; Active phase: Supelcowax-10; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Ferreira, V.; Rapp, A.; Cacho, J.F.; Hastrich, H.; Yavas, I., Fast and quantitative determination of wine flavor compounds using microextraction with Freon 113, J. Agric. Food Chem., 41(9), 1993, 1413-1420.) NIST Spectra nist ri

    • Retention Index (Linear):

      1895.8 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C=>2.5C/min => 150C =>1.5C/min=>210C; CAS no: 13434123; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Yang, M.-S.; Chyau, C.-C.; Horng, D.-T.; Yang, J.-S., Effects of Irradiation and Drying on Volatile Components of Fresh Shiitake edodes (Lentinus Sing), J. Sci. Food Agric., 76, 1998, 72-76.) 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: 217.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 116.4±3.4 °C
Index of Refraction: 1.420
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.96
ACD/KOC (pH 5.5): 93.30
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.96
ACD/KOC (pH 7.4): 93.30
Polar Surface Area: 29 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 150.4±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    Subcooled liquid VP: 0.0202 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):  8839
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.058E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -5.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8962
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8594  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8668  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5038
   Biowin6 (MITI Non-Linear Model):   0.6222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0844
 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):  2.69 Pa (0.0202 mm Hg)
  Log Koa (Koawin est  ): 6.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-006 
       Octanol/air (Koa) model:  1.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-005 
       Mackay model           :  8.91E-005 
       Octanol/air (Koa) model:  9.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4460 E-12 cm3/molecule-sec
      Half-Life =     0.740 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.2
      Log Koc:  1.882 

 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 = 0.220 (BCF = 1.659)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8723  hours   (363.5 days)
    Half-Life from Model Lake : 9.526E+004  hours   (3969 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.899           17.8         1000       
   Water     37              360          1000       
   Soil      62              720          1000       
   Sediment  0.0776          3.24e+003    0          
     Persistence Time: 472 hr

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