ChemSpider 2D Image | 5,10-Dihydro-5-methyl-1,3-dinitrophenazine | C13H10N4O4

5,10-Dihydro-5-methyl-1,3-dinitrophenazine

  • Molecular FormulaC13H10N4O4
  • Average mass286.243 Da
  • Monoisotopic mass286.070190 Da
  • ChemSpider ID4588151

More details:

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

224-046-8 [EINECS]
4177-31-5 [RN]
5,10-Dihydro-5-methyl-1,3-dinitrophenazine
5-Methyl-1,3-dinitro-5,10-dihydrophenazin [German] [ACD/IUPAC Name]
5-Methyl-1,3-dinitro-5,10-dihydrophenazine [ACD/IUPAC Name]
5-Méthyl-1,3-dinitro-5,10-dihydrophénazine [French] [ACD/IUPAC Name]
Phenazine, 5,10-dihydro-5-methyl-1,3-dinitro- [ACD/Index Name]
10-methyl-2,4-dinitro-5H-phenazine
5,10-dihydro-5-methyl-1,3-dinitro-phenazine
5-Methyl-1,3-dinitro-5,10-dihydro-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: 483.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.4±28.7 °C
    Index of Refraction: 1.674
    Molar Refractivity: 73.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 547.33
    ACD/KOC (pH 5.5): 3174.27
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 547.34
    ACD/KOC (pH 7.4): 3174.27
    Polar Surface Area: 107 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 196.8±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-016  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  1.682e+004
       log Kow used: -0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1643.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.328E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -20.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1718
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1746  (months      )
   Biowin4 (Primary Survey Model) :   3.0369  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3486
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5626
 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):  2.71E-011 Pa (2.03E-013 mm Hg)
  Log Koa (Koawin est  ): 20.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+005 
       Octanol/air (Koa) model:  3.3E+007 
   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 =  80.7441 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.827500 E-17 cm3/molecule-sec
      Half-Life =     1.385 Days (at 7E11 mol/cm3)
      Half-Life =     33.237 Hrs
   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    :  6466
      Log Koc:  3.811 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.844E+019  hours   (7.685E+017 days)
    Half-Life from Model Lake : 2.012E+020  hours   (8.384E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.81e-009       2.9          1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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