ChemSpider 2D Image | Heptanonitril | C7H13N

Heptanonitril

  • Molecular FormulaC7H13N
  • Average mass111.185 Da
  • Monoisotopic mass111.104797 Da
  • ChemSpider ID11866

More details:

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

629-08-3 [RN]
Heptanenitrile [ACD/Index Name] [ACD/IUPAC Name]
Heptanenitrile [French] [ACD/Index Name] [ACD/IUPAC Name]
Heptannitril [German] [ACD/IUPAC Name]
Heptanonitril
[629-08-3] [RN]
1885-40-1 [RN]
1-Cyanohexane
1-Heptanonitrile
211-071-4 [EINECS]
More...

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

404896_ALDRICH [DBID]
AI3-28301 [DBID]
NSC 2172 [DBID]
NSC2172 [DBID]
UA4Z3QT98A [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22 Alfa Aesar A12326
      3 Alfa Aesar A12326
      9-23-36/37 Alfa Aesar A12326
      DANGER: FLAMMABLE, POISON, irritates skin and eyes. Alfa Aesar A12326
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A12326
      H226-H302-H312-H332 Alfa Aesar A12326
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar A12326
      Warning Alfa Aesar A12326
  • Gas Chromatography

    • Retention Index (Kovats):

      962 (estimated with error: 83) NIST Spectra mainlib_20173, replib_20168, replib_156804

    • Retention Index (Normal Alkane):

      949 (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: 629083; 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
      945 (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: 60 min; CAS no: 629083; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bendimerad, N.; Bendiab, S.A.T., Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria, J. Agric. Food Chem., 53, 2005, 2947-2952.) NIST Spectra nist ri
      961 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 629083; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      985 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 160 C; Start time: 5 min; CAS no: 629083; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Headspace volatile compounds formed from heated corn oil and corn oil with glycine, J. Agric. Food Chem., 39(7), 1991, 1265-1269.) NIST Spectra nist ri
      1396 (Program type: Ramp; Column cl... (show more) ass: Standard 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: 60 min; CAS no: 629083; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bendimerad, N.; Bendiab, S.A.T., Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria, J. Agric. Food Chem., 53, 2005, 2947-2952.) NIST Spectra nist ri
      1354 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 220 C; Start time: 1 min; CAS no: 629083; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rohloff, J.; Bones, A.M., Volatile profiling of Arabidopsis thaliana - Putative olfactory compounds in plant communication, Phytochemistry, 66, 2005, 1941-1955.) NIST Spectra nist ri

    • Retention Index (Linear):

      990 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 629083; Active phase: Mega 5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 72, 2006, 924-928.) NIST Spectra nist ri
      1405 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 629083; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 72, 2006, 924-928.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 186.0±3.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 60.5±4.8 °C
Index of Refraction: 1.415
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.05
ACD/KOC (pH 5.5): 514.29
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.05
ACD/KOC (pH 7.4): 514.29
Polar Surface Area: 24 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 137.5±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.834  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  183 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  623.5
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1245.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-004  atm-m3/mole
   Group Method:   1.51E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.957E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -2.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1100
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1694  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8912  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7005
   Biowin6 (MITI Non-Linear Model):   0.8477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5687
 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):  101 Pa (0.759 mm Hg)
  Log Koa (Koawin est  ): 4.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E-008 
       Octanol/air (Koa) model:  9.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-006 
       Mackay model           :  2.37E-006 
       Octanol/air (Koa) model:  7.78E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4983 E-12 cm3/molecule-sec
      Half-Life =     2.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.72E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.05
      Log Koc:  1.982 

 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 = 1.079 (BCF = 11.99)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.000151 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.165  hours
    Half-Life from Model Lake :      144.8  hours   (6.032 days)

 Removal In Wastewater Treatment:
    Total removal:               9.43  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.43  percent
    Total to Air:                6.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.06            57.1         1000       
   Water     26              360          1000       
   Soil      67.8            720          1000       
   Sediment  0.136           3.24e+003    0          
     Persistence Time: 363 hr

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