ChemSpider 2D Image | 1,1'-[(6,7-Dinitro-2,3-quinoxalinediyl)bis(imino-4,1-phenylene)]diethanone | C24H18N6O6

1,1'-[(6,7-Dinitro-2,3-quinoxalinediyl)bis(imino-4,1-phenylene)]diethanone

  • Molecular FormulaC24H18N6O6
  • Average mass486.436 Da
  • Monoisotopic mass486.128784 Da
  • ChemSpider ID4516044

More details:

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

1,1'-[(6,7-Dinitro-2,3-chinoxalindiyl)bis(imino-4,1-phenylen)]diethanon [German] [ACD/IUPAC Name]
1,1'-[(6,7-Dinitro-2,3-quinoxalinediyl)bis(imino-4,1-phenylene)]diethanone [ACD/IUPAC Name]
1,1'-[(6,7-Dinitro-2,3-quinoxalinediyl)bis(imino-4,1-phénylène)]diéthanone [French] [ACD/IUPAC Name]
Ethanone, 1,1'-[(6,7-dinitro-2,3-quinoxalinediyl)bis(imino-4,1-phenylene)]bis- [ACD/Index Name]
1-(4-([3-(4-Acetylanilino)-6,7-dinitro-2-quinoxalinyl]amino)phenyl)ethanone
2,3-Bis(4-acetylanilino)-6,7-dinitroquinoxaline

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

CBDivE_002739 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 722.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 390.5±32.9 °C
Index of Refraction: 1.737
Molar Refractivity: 132.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1193.64
ACD/KOC (pH 5.5): 5546.58
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1193.64
ACD/KOC (pH 7.4): 5546.58
Polar Surface Area: 176 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 74.9±3.0 dyne/cm
Molar Volume: 328.8±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  842.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-025  (Modified Grain method)
    Subcooled liquid VP: 1.99E-021 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):  11.87
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.102E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -32.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  33.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2434
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6375  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7749  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9318
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2685
 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):  2.65E-019 Pa (1.99E-021 mm Hg)
  Log Koa (Koawin est  ): 33.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+013 
       Octanol/air (Koa) model:  2.03E+021 
   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 = 205.7064 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.172E+004
      Log Koc:  4.856 

 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 = -0.214 (BCF = 0.6111)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.34E+030  hours   (3.475E+029 days)
    Half-Life from Model Lake : 9.098E+031  hours   (3.791E+030 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.25e-012       1.25         1000       
   Water     31.3            4.32e+003    1000       
   Soil      68.6            8.64e+003    1000       
   Sediment  0.0955          3.89e+004    0          
     Persistence Time: 2.39e+003 hr

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