ChemSpider 2D Image | Isovaleronitrile | C5H9N

Isovaleronitrile

  • Molecular FormulaC5H9N
  • Average mass83.132 Da
  • Monoisotopic mass83.073502 Da
  • ChemSpider ID11743

More details:






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

210-884-1 [EINECS]
3-Methylbutane nitrile
3-Methylbutanenitrile [ACD/IUPAC Name]
3-Méthylbutanenitrile [French] [ACD/IUPAC Name]
3-Methylbutannitril [German] [ACD/IUPAC Name]
625-28-5 [RN]
Butanenitrile, 3-methyl- [ACD/Index Name]
Isovaleronitrile
MFCD00001944 [MDL number]
1-Cyano-2-methylpropane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

308528_ALDRICH [DBID]
BRN 1734239 [DBID]
N2G72X091L [DBID]
NSC 148363 [DBID]
NSC148363 [DBID]
UNII:N2G72X091L [DBID]
UNII-N2G72X091L [DBID]
ZINC01683104 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      699 (estimated with error: 83) NIST Spectra mainlib_231215
    • Retention Index (Normal Alkane):

      689 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 200 C; End time: 5 min; Start time: 25 min; CAS no: 625285; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Buttery, R.G.; Teranishi, R.; Ling, L.C.; Turnbaugh, J.G., Quantitative and sensory studies on tomato paste volatiles, J. Agric. Food Chem., 38(1), 1990, 336-340.) NIST Spectra nist ri
      730.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 625285; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      731 (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: 625285; 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
      1144 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 45 0C (15 min) ^ 3 0C/min -> 75 0C ^ 5 0C/min -> 180 0C (10 min); CAS no: 625285; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Martinez-Castro, I.; Sanz, J., Some aspects of dynamic headspace analysis of volatile components in honey, Foog Res. International, 41, 2008, 838-848.) NIST Spectra nist ri
      1134 (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: 625285; 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
      1125 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 190 C; End time: 30 min; Start time: 2 min; CAS no: 625285; Active phase: Carbowax 20M; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: de la Fuente, E.; Martinez-Castro, I.; Sanz, J., Characterization of Spanish unifloral honeys by solid phase microextraction and gas chromatography-mass spectrometry, J. Sep. Sci., 28, 2005, 1093-1100.) NIST Spectra nist ri
      1120 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 170 C; End time: 30 min; Start time: 4 min; CAS no: 625285; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buttery, R.G.; Light, D.M.; Nam, Y.; Merrill, G.B.; Roitman, J.N., Volatile components of green walnut husks, J. Agric. Food Chem., 48, 2000, 2858-2861.) NIST Spectra nist ri
    • Retention Index (Linear):

      1090 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min)=>3C/min=>150C => 5C/min => 250C (10min); CAS no: 625285; Active phase: SOLGel-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aubert, C.; Baumann, S.; Arguel, H., Optimization of the Analysis of Flavor Volatile Compounds by Liquid-Liquid Microextraction (LLME). Application to the Aroma Analysis of Melons, Peaches, Grapes, Strawberries, and Tomatoes, J. Agric. Food Chem., 53, 2005, 8881-8895.) 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: 127.3±8.0 °C at 760 mmHg
Vapour Pressure: 11.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.1±0.0 kJ/mol
Flash Point: 28.3±0.0 °C
Index of Refraction: 1.394
Molar Refractivity: 25.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.64
ACD/KOC (pH 5.5): 87.74
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.64
ACD/KOC (pH 7.4): 87.74
Polar Surface Area: 24 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 104.8±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) =  1.25
    Log Kow (Exper. database match) =  1.07
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -101 deg C
    BP  (exp database):  127.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8546
       log Kow used: 1.07 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-005  atm-m3/mole
   Group Method:   9.09E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (exp database)
  Log Kaw used:  -2.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0150
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9331  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5360
   Biowin6 (MITI Non-Linear Model):   0.6744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5371
 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):  1.39E+003 Pa (10.4 mm Hg)
  Log Koa (Koawin est  ): 3.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-009 
       Octanol/air (Koa) model:  9.86E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-008 
       Mackay model           :  1.73E-007 
       Octanol/air (Koa) model:  7.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7856 E-12 cm3/molecule-sec
      Half-Life =    13.614 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.67
      Log Koc:  1.374 

 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 = 0.124 (BCF = 1.33)
       log Kow used: 1.07 (expkow database)

 Volatilization from Water:
    Henry LC:  9.09E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.803  hours
    Half-Life from Model Lake :      150.7  hours   (6.278 days)

 Removal In Wastewater Treatment:
    Total removal:               6.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                4.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.9            327          1000       
   Water     40.5            360          1000       
   Soil      44.5            720          1000       
   Sediment  0.0824          3.24e+003    0          
     Persistence Time: 293 hr




                    

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