ChemSpider 2D Image | 4,5-Dinitrochrysazin | C14H6N2O8

4,5-Dinitrochrysazin

  • Molecular FormulaC14H6N2O8
  • Average mass330.206 Da
  • Monoisotopic mass330.012421 Da
  • ChemSpider ID2623724

More details:






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

4,5-Dinitrochrysazin
1,8-Dihydroxy-4,5-dinitro-9,10-anthracenedione
1,8-Dihydroxy-4,5-dinitro-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,8-Dihydroxy-4,5-dinitro-9,10-anthraquinone [ACD/IUPAC Name]
1,8-Dihydroxy-4,5-dinitro-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,8-dihydroxy-4,5-dinitroanthra-9,10-quinone
1,8-Dihydroxy-4,5-dinitroanthracene-9,10-dione
1,8-Dihydroxy-4,5-dinitroanthraquinone
201-360-3 [EINECS]
81-55-0 [RN]
More...

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

522546_ALDRICH [DBID]
AI3-62955 [DBID]
BRN 2182054 [DBID]
CCRIS 4796 [DBID]
NCGC00091217-01 [DBID]
NCI-60742 [DBID]
NCI-C60742 [DBID]
NSC 81256 [DBID]
NSC81256 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 669.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 280.8±20.0 °C
Index of Refraction: 1.782
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.61
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 108.3±3.0 dyne/cm
Molar Volume: 179.6±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-014  (Modified Grain method)
    MP  (exp database):  296 deg C
    Subcooled liquid VP: 2.78E-011 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):  0.22
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.253E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -13.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2255
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1981  (months      )
   Biowin4 (Primary Survey Model) :   3.1895  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2486
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5961
 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):  3.71E-009 Pa (2.78E-011 mm Hg)
  Log Koa (Koawin est  ): 18.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  809 
       Octanol/air (Koa) model:  3.8E+005 
   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 =   3.4809 E-12 cm3/molecule-sec
      Half-Life =     3.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  703.7
      Log Koc:  2.847 

 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 = 2.101 (BCF = 126.2)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.253E+012  hours   (5.221E+010 days)
    Half-Life from Model Lake : 1.367E+013  hours   (5.696E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.00105         73.8         1000       
   Water     7.09            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 3.24e+003 hr




                    

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