ChemSpider 2D Image | dipyridophenazine | C18H10N4

dipyridophenazine

  • Molecular FormulaC18H10N4
  • Average mass282.299 Da
  • Monoisotopic mass282.090546 Da
  • ChemSpider ID2339183

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

dipyridophenazine
19535-47-8 [RN]
Dipyrido[3,2-a:2',3'-c]phenazin [German] [ACD/IUPAC Name]
dipyrido[3,2-a:2',3'-c]phenazine [ACD/Index Name] [ACD/IUPAC Name]
dipyrido-[3,2-a:2',3'-c]-phenazine
Dipyrido[3,2-a:2',3'-c]phénazine [French] [ACD/IUPAC Name]
dipyrido[3,2-a:2′,3′-c]phenazine
dppz
2-(4-Methylphenoxy)benzaldehyde [ACD/IUPAC Name]
6,9,15,22-tetraazapentacyclo[12.8.0.02,?.0?,13.01?,21]docosa-1(22),2,4,6,8,10,12,14,16(21)-nonaene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:30622 [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: 573.9±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 271.4±14.7 °C
    Index of Refraction: 1.866
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 631.86
    ACD/KOC (pH 5.5): 3517.93
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 631.86
    ACD/KOC (pH 7.4): 3517.93
    Polar Surface Area: 52 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 82.5±3.0 dyne/cm
    Molar Volume: 198.8±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-010  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  7.387
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-016  atm-m3/mole
   Group Method:   5.11E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.489E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -13.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0442
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7760  (months      )
   Biowin4 (Primary Survey Model) :   2.7382  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0455
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1182
 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):  5.88E-006 Pa (4.41E-008 mm Hg)
  Log Koa (Koawin est  ): 16.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.51 
       Octanol/air (Koa) model:  5.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0035 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): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.901E+005
      Log Koc:  5.463 

 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 = 1.295 (BCF = 19.74)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.167E+012  hours   (9.028E+010 days)
    Half-Life from Model Lake : 2.364E+013  hours   (9.849E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       7.28e-008       5.13         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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