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Search term: MF = 'C_{22}H_{16}N_{2}'
ChemSpider 2D Image | MFCD00027360 | C22H16N2

MFCD00027360

  • Molecular FormulaC22H16N2
  • Average mass308.376 Da
  • Monoisotopic mass308.131348 Da
  • ChemSpider ID2931581

More details:

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

11,12-DIMETHYLDIBENZO(A,C)PHENAZINE
11,12-Dimethyldibenzo[a,c]phenazin [German] [ACD/IUPAC Name]
11,12-Dimethyldibenzo[a,c]phenazine [ACD/IUPAC Name]
11,12-Diméthyldibenzo[a,c]phénazine [French] [ACD/IUPAC Name]
13362-54-4 [RN]
Dibenzo[a,c]phenazine, 11,12-dimethyl- [ACD/Index Name]
MFCD00027360
11,12-Dimethyl-dibenzo[a,c]phenazine
11,12-dimethylphenanthro[9,10-b]quinoxaline
18,19-dimethyl-15,22-diazapentacyclo[12.8.0.02,?.0?,13.01?,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-080/13530005 [DBID]
ZINC04473129 [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: 566.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 258.8±13.9 °C
    Index of Refraction: 1.787
    Molar Refractivity: 103.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 6.22
    ACD/LogD (pH 5.5): 6.19
    ACD/BCF (pH 5.5): 29729.65
    ACD/KOC (pH 5.5): 55387.29
    ACD/LogD (pH 7.4): 6.19
    ACD/BCF (pH 7.4): 29749.57
    ACD/KOC (pH 7.4): 55424.40
    Polar Surface Area: 26 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 244.9±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-010  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  0.01069
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-010  atm-m3/mole
   Group Method:   3.38E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.857E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -7.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0528
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5686  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5635  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0402
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8618
 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):  2.87E-006 Pa (2.15E-008 mm Hg)
  Log Koa (Koawin est  ): 13.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  10.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.2941 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.768E+005
      Log Koc:  5.890 

 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 = 3.719 (BCF = 5235)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.183E+006  hours   (1.326E+005 days)
    Half-Life from Model Lake : 3.473E+007  hours   (1.447E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.00616         1.6          1000       
   Water     1.93            4.32e+003    1000       
   Soil      56.9            8.64e+003    1000       
   Sediment  41.2            3.89e+004    0          
     Persistence Time: 9.02e+003 hr

    Click to predict properties on the Chemicalize site


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