ChemSpider 2D Image | 2-Pyridylacetonitrile | C7H6N2

2-Pyridylacetonitrile

  • Molecular FormulaC7H6N2
  • Average mass118.136 Da
  • Monoisotopic mass118.053101 Da
  • ChemSpider ID68462

More details:






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

2-(2-pyridyl)acetonitrile
220-364-6 [EINECS]
2739-97-1 [RN]
2-Pyridineacetonitrile [ACD/Index Name]
2-Pyridinylacetonitril [German] [ACD/IUPAC Name]
2-Pyridinylacetonitrile [ACD/IUPAC Name]
2-Pyridinylacétonitrile [French] [ACD/IUPAC Name]
2-Pyridylacetonitrile
pyridin-2-ylacetonitrile
(Pyridin-2-yl)acetonitrile
More...

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

MFCD00006346 [DBID]
246565_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00164491 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow liquid Novochemy [NC-00398]
    • Safety:

      20/21/22-36/37/38 Alfa Aesar A13087
      20/21/36/37/39 Novochemy [NC-00398]
      36/37/38 Novochemy [NC-00398]
      6.1 Alfa Aesar A13087
      9-26-36/37 Alfa Aesar A13087
      Danger Biosynth W-107114
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A13087
      GHS02; GHS07; GHS09 Novochemy [NC-00398]
      GHS06 Biosynth W-107114
      H301; H310; H315; H319; H335 Biosynth W-107114
      H302-H312-H332-H315-H319-H335 Alfa Aesar A13087
      H304; H332 Novochemy [NC-00398]
      IRRITANT Matrix Scientific 011167
      P261; P280; P302+P350; P305+P351+P338; P310 Biosynth W-107114
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13087
      P332+P313; P305+P351+P338 Novochemy [NC-00398]
      R52/53 Novochemy [NC-00398]
      Toxic/Harmful SynQuest 3H37-1-M2, 58065
      Warning Alfa Aesar A13087
      Warning Novochemy [NC-00398]
  • Gas Chromatography
    • Retention Index (Kovats):

      1132 (estimated with error: 83) NIST Spectra mainlib_340464, replib_236794
    • Retention Index (Linear):

      1157 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 280 C; End time: 3 min; Start time: 10 min; CAS no: 2739971; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri
      2020 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 21 min; Start time: 5 min; CAS no: 2739971; Active phase: CAM; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) 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: 232.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 93.9±0.0 °C
Index of Refraction: 1.533
Molar Refractivity: 33.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 55.12
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.91
ACD/KOC (pH 7.4): 55.41
Polar Surface Area: 37 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 108.9±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0337  (Modified Grain method)
    Subcooled liquid VP: 0.0481 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):  5.298e+005
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2961e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.888E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -6.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8437
   Biowin2 (Non-Linear Model)     :   0.9871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6415  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3760
   Biowin6 (MITI Non-Linear Model):   0.3198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0881
 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):  6.41 Pa (0.0481 mm Hg)
  Log Koa (Koawin est  ): 7.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68E-007 
       Octanol/air (Koa) model:  4.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.69E-005 
       Mackay model           :  3.74E-005 
       Octanol/air (Koa) model:  0.000348 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5362 E-12 cm3/molecule-sec
      Half-Life =    19.947 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.72E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181
      Log Koc:  2.258 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.97E+005  hours   (8209 days)
    Half-Life from Model Lake : 2.149E+006  hours   (8.956E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0444          479          1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 988 hr




                    

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