ChemSpider 2D Image | pyridin-2,6-dicarbonitril | C7H3N3

pyridin-2,6-dicarbonitril

  • Molecular FormulaC7H3N3
  • Average mass129.119 Da
  • Monoisotopic mass129.032700 Da
  • ChemSpider ID68648

More details:






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

2,6-Pyridindicarbonitril [German] [ACD/IUPAC Name]
2,6-Pyridinedicarbonitrile [ACD/Index Name] [ACD/IUPAC Name]
2,6-Pyridinedicarbonitrile [French] [ACD/Index Name] [ACD/IUPAC Name]
220-766-1 [EINECS]
2893-33-6 [RN]
MFCD00129021 [MDL number]
pyridin-2,6-dicarbonitril
Pyridine-2,6-dicarbonitrile
T6NJ BCN FCN [WLN]
"PYRIDINE-2,6-DICARBONITRILE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

464899_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00039552 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 290.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 107.2±7.0 °C
Index of Refraction: 1.568
Molar Refractivity: 33.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.03
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.62
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.62
Polar Surface Area: 60 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 103.0±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00305  (Modified Grain method)
    Subcooled liquid VP: 0.00783 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):  6.147e+004
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.430E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -7.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1455
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4625
   Biowin6 (MITI Non-Linear Model):   0.3029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1909
 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):  1.04 Pa (0.00783 mm Hg)
  Log Koa (Koawin est  ): 7.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-006 
       Octanol/air (Koa) model:  7.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000104 
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  0.000579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0115 E-12 cm3/molecule-sec
      Half-Life =   927.216 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  307.1
      Log Koc:  2.487 

 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: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.011E+006  hours   (4.213E+004 days)
    Half-Life from Model Lake : 1.103E+007  hours   (4.596E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.00917         2.23e+004    1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr




                    

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