ChemSpider 2D Image | Isoamyl cyanide | C6H11N

Isoamyl cyanide

  • Molecular FormulaC6H11N
  • Average mass97.158 Da
  • Monoisotopic mass97.089149 Da
  • ChemSpider ID10491

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

4-Methylpentanenitrile [ACD/IUPAC Name]
4-Méthylpentanenitrile [French] [ACD/IUPAC Name]
4-Methylpentannitril [German] [ACD/IUPAC Name]
Isoamyl cyanide
Pentanenitrile, 4-methyl- [ACD/Index Name]
[542-54-1]
208-817-6 [EINECS]
3-Methylbutyl cyanide
4-02-00-00946 [Beilstein]
4-02-00-00946 (Beilstein Handbook Reference) [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1698246 [DBID]
CCRIS 4693 [DBID]
NSC 6109 [DBID]
NSC6109 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-42368]
    • Safety:

      20/21/22 Novochemy [NC-42368]
      20/21/36/37/39 Novochemy [NC-42368]
      GHS07; GHS09 Novochemy [NC-42368]
      H332; H403 Novochemy [NC-42368]
      IRRITANT Matrix Scientific 086034
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-42368]
      R52/968 Novochemy [NC-42368]
      Warning Novochemy [NC-42368]
  • Gas Chromatography
    • Retention Index (Kovats):

      799 (estimated with error: 83) NIST Spectra mainlib_227538, replib_891, replib_50370
    • Retention Index (Normal Alkane):

      814 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 40 min; CAS no: 542541; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Valette, L.; Fernandez, X.; Poulain, S.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Chemical composition of the volatile extracts from Brassica oleracea L. var. botrytis 'Romanesco' cauliflower seeds, Flavour Fragr. J., 21, 2006, 107-110.) NIST Spectra nist ri
      843 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C (4min) => 2C/min => 90C =>4C/min =>130C => 8C/min =>250 C (10min); CAS no: 542541; Active phase: BPX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L., Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats, Talanta, 60, 2003, 755-764.) NIST Spectra nist ri
      860 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 542541; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Luo, J.; Agnew, M.P., Gas characteristics before and after biofiltration treating odorous emissions from animal rendering processes, Environ. Technol., 22(9), 2001, 1091-1103.) NIST Spectra nist ri
      1253 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 542541; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., , 2008, 1-12.) NIST Spectra nist ri
    • Retention Index (Linear):

      848 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 275 C; CAS no: 542541; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Afsharypuor, S.; Suleimany, M., Volatile oil constituents of Brassica oleracea var. gongylodes seeds, J. Essent. Oil Res., 14(1), 2002, 18-19.) NIST Spectra nist ri
      846 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 542541; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 154.0±0.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 45.6±0.0 °C
Index of Refraction: 1.405
Molar Refractivity: 29.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.40
ACD/KOC (pH 5.5): 131.41
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.40
ACD/KOC (pH 7.4): 131.41
Polar Surface Area: 24 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 121.3±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) =  1.75
    Log Kow (Exper. database match) =  1.54
       Exper. Ref:  Tanii,H & Hashimoto,K (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -51 deg C
    BP  (exp database):  156.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3133
       log Kow used: 1.54 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6280 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-005  atm-m3/mole
   Group Method:   1.28E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (exp database)
  Log Kaw used:  -2.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0083
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9021  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5437
   Biowin6 (MITI Non-Linear Model):   0.6798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5631
 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):  360 Pa (2.7 mm Hg)
  Log Koa (Koawin est  ): 3.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-009 
       Octanol/air (Koa) model:  2.19E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.01E-007 
       Mackay model           :  6.67E-007 
       Octanol/air (Koa) model:  1.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0769 E-12 cm3/molecule-sec
      Half-Life =     3.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.84E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.65
      Log Koc:  1.640 

 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 = 0.486 (BCF = 3.061)
       log Kow used: 1.54 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000128 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.514  hours
    Half-Life from Model Lake :      142.8  hours   (5.95 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                6.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.5            83.4         1000       
   Water     37.2            360          1000       
   Soil      52.3            720          1000       
   Sediment  0.0902          3.24e+003    0          
     Persistence Time: 285 hr




                    

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