ChemSpider 2D Image | Nonanenitrile | C9H17N

Nonanenitrile

  • Molecular FormulaC9H17N
  • Average mass139.238 Da
  • Monoisotopic mass139.136093 Da
  • ChemSpider ID15846

More details:






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

n-Octyl cyanide
Nonanenitrile [ACD/Index Name] [ACD/IUPAC Name]
Nonanenitrile [French] [ACD/Index Name] [ACD/IUPAC Name]
Nonannitril [German] [ACD/IUPAC Name]
Octyl cyanide
octyl_cyanide
[2243-27-8]
1-Cyanooctane
1-Octyl cyanide
218-808-9 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

131261_ALDRICH [DBID]
6Q10KP3P20 [DBID]
AI3-33241 [DBID]
BRN 1746339 [DBID]
NSC 5560 [DBID]
NSC5560 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1161 (estimated with error: 83) NIST Spectra mainlib_232145, replib_63640, replib_3611
    • Retention Index (Lee):

      199.75 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 2243278; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1593 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 2243278; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Editorial paper, Solid Phase Microextraction (SPME) Application Guide, The Reporter Europe (Supelco), 16(5), 2005, 12-12.) NIST Spectra nist ri
      1565 (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: 2243278; 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):

      1185 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 2243278; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      1593 (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: 45 C; End T: 250 C; Start time: 10 s; CAS no: 2243278; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Campisi, S.; Zappala, M., SUPELCO. Using SPME-GC-MS to characterize volatile components of honey as indicators of botanical origin, 2005., 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: 45 C; End T: 250 C; Start time: 10 s; CAS no: 2243278; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Campisi, S.; Zappala, M.; Bonaccorsi, I., SPME-GC-MS analysis of honey volatile components for the characterization of different floral origin, Am. Lab. Fairfield Conn., 33(15), 2001, 18-21.) 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: 225.2±3.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 81.1±0.0 °C
Index of Refraction: 1.426
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.12
ACD/KOC (pH 5.5): 1615.98
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 213.12
ACD/KOC (pH 7.4): 1615.98
Polar Surface Area: 24 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 170.5±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) =  3.29
    Log Kow (Exper. database match) =  3.12
       Exper. Ref:  Tanii,H & Hashimoto,K (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.104  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -34.2 deg C
    BP  (exp database):  224.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  99.22
       log Kow used: 3.12 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  70 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.5 mg/L
    Wat Sol (Exper. database match) =  70.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-004  atm-m3/mole
   Group Method:   3.01E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.920E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (exp database)
  Log Kaw used:  -2.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0967
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1074  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8507  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7159
   Biowin6 (MITI Non-Linear Model):   0.8539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6207
 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):  13 Pa (0.0978 mm Hg)
  Log Koa (Koawin est  ): 5.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-007 
       Octanol/air (Koa) model:  3.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.31E-006 
       Mackay model           :  1.84E-005 
       Octanol/air (Koa) model:  2.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3244 E-12 cm3/molecule-sec
      Half-Life =     1.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326.7
      Log Koc:  2.514 

 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 = 1.702 (BCF = 50.4)
       log Kow used: 3.12 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.499  hours
    Half-Life from Model Lake :      137.1  hours   (5.713 days)

 Removal In Wastewater Treatment:
    Total removal:              17.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.28  percent
    Total to Air:               11.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.87            35           1000       
   Water     19.6            360          1000       
   Soil      76.2            720          1000       
   Sediment  0.41            3.24e+003    0          
     Persistence Time: 407 hr




                    

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