ChemSpider 2D Image | 5,6-dimethylbenz(a)phenazine | C18H14N2

5,6-dimethylbenz(a)phenazine

  • Molecular FormulaC18H14N2
  • Average mass258.317 Da
  • Monoisotopic mass258.115692 Da
  • ChemSpider ID89029

More details:

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

5,6-dimethylbenz(a)phenazine
5,6-Dimethylbenzo(a)phenazine
5,6-Dimethylbenzo[a]phenazin [German] [ACD/IUPAC Name]
5,6-Dimethylbenzo[a]phenazine [ACD/IUPAC Name]
5,6-Diméthylbenzo[a]phénazine [French] [ACD/IUPAC Name]
Benzo[a]phenazine, 5,6-dimethyl- [ACD/Index Name]
11,12-DIMETHYL-5,10-DIAZATETRAPHENE
20010-90-6 [RN]
20450-76-4 [RN]
5,6-DIMETHYLBENZ[A]PHENAZINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 150203 [DBID]
NSC150203 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.1±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 218.2±12.5 °C
Index of Refraction: 1.747
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4314.67
ACD/KOC (pH 5.5): 13910.87
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4319.31
ACD/KOC (pH 7.4): 13925.83
Polar Surface Area: 26 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 210.8±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-006 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):  0.2094
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-009  atm-m3/mole
   Group Method:   4.88E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.194E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -6.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0766
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6793  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6357  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0923
   Biowin6 (MITI Non-Linear Model):   0.0337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 11.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.0659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.841 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.8786 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.428 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.995E+004
      Log Koc:  4.845 

 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 = 2.813 (BCF = 650.7)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.843E+005  hours   (1.185E+004 days)
    Half-Life from Model Lake : 3.102E+006  hours   (1.292E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.0069          2.86         1000       
   Water     4.05            4.32e+003    1000       
   Soil      88.8            8.64e+003    1000       
   Sediment  7.13            3.89e+004    0          
     Persistence Time: 7.23e+003 hr

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