ChemSpider 2D Image | tetrapyrido[3,2-a:2′,3′-c:3″,2″-h:2‴,3‴-j]phenazine | C24H12N6

tetrapyrido[3,2-a:2′,3′-c:3″,2″-h:2‴,3‴-j]phenazine

  • Molecular FormulaC24H12N6
  • Average mass384.392 Da
  • Monoisotopic mass384.112335 Da
  • ChemSpider ID10150757

More details:

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

tetrapyrido(3,2-a:2',3'-c:3'',2''-h:2''',3'''-j)phenazine
Tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazin [German] [ACD/IUPAC Name]
Tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine [ACD/Index Name] [ACD/IUPAC Name]
Tétrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phénazine [French] [ACD/IUPAC Name]
tetrapyrido[3,2-a:2′,3′-c:3″,2″-h:2‴,3‴-j]phenazine
tetrapyrido[3,2-a:2′,3′-c:3′′,2′′-h:2′′′,3′′′-j]phenazine
168646-52-4 [RN]
tetrapyrido<3,2-a:2',3'-c:3'',2''-h:2''',3'''-j>phenazine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 752.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 105.7±3.0 kJ/mol
Flash Point: 462.2±17.9 °C
Index of Refraction: 1.944
Molar Refractivity: 121.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2492.20
ACD/KOC (pH 5.5): 9394.42
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2492.20
ACD/KOC (pH 7.4): 9394.42
Polar Surface Area: 77 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 96.8±3.0 dyne/cm
Molar Volume: 253.5±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-015  (Modified Grain method)
    Subcooled liquid VP: 5E-012 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):  1.009
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-024  atm-m3/mole
   Group Method:   4.25E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.800E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -21.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0928
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5504  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5909  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3328
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3091
 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):  6.67E-010 Pa (5E-012 mm Hg)
  Log Koa (Koawin est  ): 24.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E+003 
       Octanol/air (Koa) model:  6.3E+011 
   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 =  50.0000 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.567 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    :  3.805E+007
      Log Koc:  7.580 

 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 = 1.526 (BCF = 33.56)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.549E+020  hours   (6.455E+018 days)
    Half-Life from Model Lake :  1.69E+021  hours   (7.041E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       5.86e-012       5.13         1000       
   Water     7.65            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  0.164           3.89e+004    0          
     Persistence Time: 6.14e+003 hr

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