ChemSpider 2D Image | QL5976350 | C11H7N

QL5976350

  • Molecular FormulaC11H7N
  • Average mass153.180 Da
  • Monoisotopic mass153.057846 Da
  • ChemSpider ID11450

More details:






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

210-344-5 [EINECS]
2-Naphthalenecarbonitrile [ACD/Index Name]
2-Naphthonitril [German] [ACD/IUPAC Name]
2-Naphthonitrile [ACD/IUPAC Name]
2-Naphtonitrile [French] [ACD/IUPAC Name]
613-46-7 [RN]
MFCD00016807 [MDL number]
naphthalene-2-carbonitrile
QL5976350
2-Cyanonaphthalene
More...

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

673137_ALDRICH [DBID]
AI3-00234 [DBID]
NSC 4169 [DBID]
NSC4169 [DBID]
ZINC01510099 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      67 °C TCI N0039
      63-67 °C Alfa Aesar
      66 °C Jean-Claude Bradley Open Melting Point Dataset 19245
      65 °C Jean-Claude Bradley Open Melting Point Dataset 7912
      63-67 °C Alfa Aesar L03704
      67 °C SynQuest 3637-1-26
      66 °C Parchem – fine & specialty chemicals 34374
    • Experimental Boiling Point:

      156-158 deg C / 12 mm (321.0274-323.7269 °C / 760 mmHg) Alfa Aesar
      156-158 °C / 12 mm (321.0274-323.7269 °C / 760 mmHg) Alfa Aesar L03704
      156 °C / 12 mmHg (321.0274 °C / 760 mmHg) SynQuest 3637-1-26
      306.5 °C Parchem – fine & specialty chemicals 34374
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1509 (estimated with error: 83) NIST Spectra mainlib_232425, replib_72103, replib_73496
    • Retention Index (Lee):

      261.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 613467; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri
      261.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 613467; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147.) NIST Spectra nist ri
      255.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 613467; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Lee RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
      260.88 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 613467; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1497.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 613467; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 308.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.7±11.8 °C
Index of Refraction: 1.648
Molar Refractivity: 48.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 163.90
ACD/KOC (pH 5.5): 1339.08
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 163.90
ACD/KOC (pH 7.4): 1339.08
Polar Surface Area: 24 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 134.4±5.0 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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00057  (Modified Grain method)
    MP  (exp database):  66 deg C
    BP  (exp database):  306.5 deg C
    Subcooled liquid VP: 0.00138 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  191.2
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-006  atm-m3/mole
   Group Method:   3.08E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.009E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -3.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9816
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7783  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3856
   Biowin6 (MITI Non-Linear Model):   0.3054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.184 Pa (0.00138 mm Hg)
  Log Koa (Koawin est  ): 6.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-005 
       Octanol/air (Koa) model:  6.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000589 
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  4.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8139 E-12 cm3/molecule-sec
      Half-Life =     2.804 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1090
      Log Koc:  3.037 

 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 = 1.391 (BCF = 24.62)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      236.5  hours   (9.855 days)
    Half-Life from Model Lake :       2684  hours   (111.8 days)

 Removal In Wastewater Treatment:
    Total removal:               4.07  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.29            67.3         1000       
   Water     25.3            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.255           3.24e+003    0          
     Persistence Time: 477 hr




                    

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