ChemSpider 2D Image | 2-Amino-4-cyanopyridine | C6H5N3

2-Amino-4-cyanopyridine

  • Molecular FormulaC6H5N3
  • Average mass119.124 Da
  • Monoisotopic mass119.048347 Da
  • ChemSpider ID5378572

More details:






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

2-Amino-4-cyanopyridine
2-Aminoisonicotinonitril [German] [ACD/IUPAC Name]
2-Aminoisonicotinonitrile [ACD/IUPAC Name]
2-Aminoisonicotinonitrile [French] [ACD/IUPAC Name]
2-Aminopyridin-4-carbonitril
2-aminopyridine-4-carbonitrile
42182-27-4 [RN]
4-Pyridinecarbonitrile, 2-amino- [ACD/Index Name]
[42182-27-4] [RN]
1276016-89-7 [RN]
More...

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

MFCD03791310 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      24/25-36 Alfa Aesar L19841
      26-36-45 Alfa Aesar L19841
      6.1 Alfa Aesar L19841
      Danger Alfa Aesar L19841
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar L19841
      H301-H311-H319 Alfa Aesar L19841
      P280f-P305+P351+P338-P309-P310 Alfa Aesar L19841

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

Density: 1.2±0.1 g/cm3
Boiling Point: 297.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 133.8±21.8 °C
Index of Refraction: 1.595
Molar Refractivity: 32.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 62.88
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.37
ACD/KOC (pH 7.4): 64.55
Polar Surface Area: 63 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 67.8±5.0 dyne/cm
Molar Volume: 96.4±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00424  (Modified Grain method)
    Subcooled liquid VP: 0.0107 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):  1.601e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.151E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -9.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6095
   Biowin2 (Non-Linear Model)     :   0.9180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2629
   Biowin6 (MITI Non-Linear Model):   0.1187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9130
 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):  1.43 Pa (0.0107 mm Hg)
  Log Koa (Koawin est  ): 9.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-006 
       Octanol/air (Koa) model:  0.00106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.59E-005 
       Mackay model           :  0.000168 
       Octanol/air (Koa) model:  0.0783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6739 E-12 cm3/molecule-sec
      Half-Life =     4.000 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.56
      Log Koc:  1.424 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.652E+007  hours   (1.105E+006 days)
    Half-Life from Model Lake : 2.893E+008  hours   (1.205E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000326        96           1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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