ChemSpider 2D Image | Pyrazino[2,3-f][1,10]phenanthroline-2,3-dicarbonitrile | C16H6N6

Pyrazino[2,3-f][1,10]phenanthroline-2,3-dicarbonitrile

  • Molecular FormulaC16H6N6
  • Average mass282.259 Da
  • Monoisotopic mass282.065399 Da
  • ChemSpider ID10129371

More details:

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

Pyrazino[2,3-f][1,10]phenanthrolin-2,3-dicarbonitril [German] [ACD/IUPAC Name]
Pyrazino[2,3-f][1,10]phenanthroline-2,3-dicarbonitrile [ACD/Index Name] [ACD/IUPAC Name]
Pyrazino[2,3-f][1,10]phénanthroline-2,3-dicarbonitrile [French] [ACD/IUPAC Name]
[215611-93-1] [RN]
1,4,8,9-TETRAAZATRIPHENYLENE-2,3-DICARBONITRILE
215611-93-1 [RN]
MFCD12022437
N2,N2,N2',N2',N7,N7,N7',N7'-Octaphenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetraamine
PPDN
pyrazino(2,3-f)(1,10)phenanthroline-2,3-dicarbonitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 654.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 187.1±16.7 °C
    Index of Refraction: 1.823
    Molar Refractivity: 79.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.58
    ACD/KOC (pH 5.5): 148.35
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.58
    ACD/KOC (pH 7.4): 148.35
    Polar Surface Area: 99 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 114.5±5.0 dyne/cm
    Molar Volume: 182.7±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-008 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):  27.69
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -16.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5699
   Biowin2 (Non-Linear Model)     :   0.1329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6113  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6079  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0650
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 18.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  5.64E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6472 E-12 cm3/molecule-sec
      Half-Life =    16.527 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.95E+004
      Log Koc:  4.695 

 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 = 0.539 (BCF = 3.461)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.267E+015  hours   (9.444E+013 days)
    Half-Life from Model Lake : 2.473E+016  hours   (1.03E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.94e-010       397          1000       
   Water     34.4            4.32e+003    1000       
   Soil      65.5            8.64e+003    1000       
   Sediment  0.0965          3.89e+004    0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


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