ChemSpider 2D Image | ORANILE | C14H27N

ORANILE

  • Molecular FormulaC14H27N
  • Average mass209.371 Da
  • Monoisotopic mass209.214355 Da
  • ChemSpider ID58227

More details:






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

1-Cyanotridecane
629-63-0 [RN]
MFCD00019848 [MDL number]
Myristonitril [German] [ACD/IUPAC Name]
Myristonitrile [ACD/IUPAC Name]
Myristonitrile [French] [ACD/IUPAC Name]
ORANILE
Tetradecanenitrile [ACD/Index Name]
Tetradecanonitril
(C14-C18)Alkylnitrile
More...

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

AI3-00310 [DBID]
NSC 910 [DBID]
NSC910 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22 Alfa Aesar A19704
      36 Alfa Aesar A19704
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A19704
      H302 Alfa Aesar A19704
      P264-P270-P301+P312-P330-P501a Alfa Aesar A19704
      Warning Alfa Aesar A19704
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar A19704
  • Gas Chromatography
    • Retention Index (Kovats):

      1658 (estimated with error: 83) NIST Spectra mainlib_232838, replib_9615, replib_376725, replib_61516
    • Retention Index (Lee):

      285.95 (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: 629630; 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):

      1698 (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: 629630; 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
    • Retention Index (Linear):

      1695 (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: 629630; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 306.3±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 121.8±5.4 °C
Index of Refraction: 1.441
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 38435.25
ACD/KOC (pH 5.5): 66578.31
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 38435.25
ACD/KOC (pH 7.4): 66578.31
Polar Surface Area: 24 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 253.0±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00131  (Modified Grain method)
    MP  (exp database):  19 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2625
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-004  atm-m3/mole
   Group Method:   1.69E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.375E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -1.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0633
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9524  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7543
   Biowin6 (MITI Non-Linear Model):   0.8686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7507
 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):  0.175 Pa (0.00131 mm Hg)
  Log Koa (Koawin est  ): 7.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-005 
       Octanol/air (Koa) model:  3.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00062 
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  0.000295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3897 E-12 cm3/molecule-sec
      Half-Life =     0.743 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6973
      Log Koc:  3.843 

 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 = 2.726 (BCF = 531.8)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  0.00169 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.978  hours
    Half-Life from Model Lake :      142.9  hours   (5.954 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    88.26  percent
    Total to Air:                2.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            17.8         1000       
   Water     8.34            360          1000       
   Soil      49              720          1000       
   Sediment  41.4            3.24e+003    0          
     Persistence Time: 706 hr




                    

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