Found 117 results

Search term: MF = 'C_{6}H_{4}N_{2}O'
ChemSpider 2D Image | 1,6-dihydro-6-oxo-3-pyridinecarbonitrile | C6H4N2O

1,6-dihydro-6-oxo-3-pyridinecarbonitrile

  • Molecular FormulaC6H4N2O
  • Average mass120.109 Da
  • Monoisotopic mass120.032364 Da
  • ChemSpider ID5417945

More details:

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

1,6-dihydro-6-oxo-3-pyridinecarbonitrile
3-Pyridinecarbonitrile, 1,6-dihydro-6-oxo- [ACD/Index Name]
6-Oxo-1,6-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
6-Oxo-1,6-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
6-Oxo-1,6-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
6-oxo-1,6-dihydropyridine-3-carbonitrile
94805-52-4 [RN]
95891-30-8 [RN]
MFCD06656489 [MDL number]
[94805-52-4] [RN]
More...

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

94805-52-4 , 95891-30-8 [DBID]
CCRIS 4693 [DBID]
ZINC03883731 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 332.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 155.0±25.9 °C
    Index of Refraction: 1.572
    Molar Refractivity: 31.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.89
    ACD/LogD (pH 5.5): -0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.81
    ACD/LogD (pH 7.4): -0.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.27
    Polar Surface Area: 53 Å2
    Polarizability: 12.3±0.5 10-24cm3
    Surface Tension: 53.0±5.0 dyne/cm
    Molar Volume: 94.5±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) =  -1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000337 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):  2.706e+004
       log Kow used: -1.18 (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:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.657E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.18  (KowWin est)
  Log Kaw used:  -8.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2075
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7972  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8147  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5717
   Biowin6 (MITI Non-Linear Model):   0.5655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0476
 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):  0.0449 Pa (0.000337 mm Hg)
  Log Koa (Koawin est  ): 7.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-005 
       Octanol/air (Koa) model:  1.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00241 
       Mackay model           :  0.00531 
       Octanol/air (Koa) model:  0.00125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8840 E-12 cm3/molecule-sec
      Half-Life =     0.900 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.800 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.040500 E-17 cm3/molecule-sec
      Half-Life =    28.296 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.44
      Log Koc:  1.266 

 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: -1.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.536E+007  hours   (1.057E+006 days)
    Half-Life from Model Lake : 2.767E+008  hours   (1.153E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000597        20.9         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement