ChemSpider 2D Image | N-(2-Phenazinyl)-1-phenazinecarboxamide | C25H15N5O

N-(2-Phenazinyl)-1-phenazinecarboxamide

  • Molecular FormulaC25H15N5O
  • Average mass401.419 Da
  • Monoisotopic mass401.127655 Da
  • ChemSpider ID3811910

More details:

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

1-Phenazinecarboxamide, N-2-phenazinyl- [ACD/Index Name]
N-(2-Phenazinyl)-1-phenazincarboxamid [German] [ACD/IUPAC Name]
N-(2-Phenazinyl)-1-phenazinecarboxamide [ACD/IUPAC Name]
N-(2-Phénazinyl)-1-phénazinecarboxamide [French] [ACD/IUPAC Name]

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

ZINC05259163 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 620.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.3±21.8 °C
Index of Refraction: 1.855
Molar Refractivity: 124.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1658.49
ACD/KOC (pH 5.5): 7018.24
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1622.44
ACD/KOC (pH 7.4): 6865.67
Polar Surface Area: 81 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 83.3±3.0 dyne/cm
Molar Volume: 277.7±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-016  (Modified Grain method)
    Subcooled liquid VP: 4.52E-013 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):  0.3552
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.993E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -17.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7666
   Biowin2 (Non-Linear Model)     :   0.4999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2404
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0678
 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):  6.03E-011 Pa (4.52E-013 mm Hg)
  Log Koa (Koawin est  ): 21.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98E+004 
       Octanol/air (Koa) model:  3.67E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5966 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.962E+005
      Log Koc:  5.598 

 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 = 1.840 (BCF = 69.13)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.598E+016  hours   (1.499E+015 days)
    Half-Life from Model Lake : 3.925E+017  hours   (1.636E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.08e-006       4.7          1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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