ChemSpider 2D Image | N,N,N',N'-Tetraethyl-6,7-dinitro-2,3-quinoxalinediamine | C16H22N6O4

N,N,N',N'-Tetraethyl-6,7-dinitro-2,3-quinoxalinediamine

  • Molecular FormulaC16H22N6O4
  • Average mass362.384 Da
  • Monoisotopic mass362.170258 Da
  • ChemSpider ID3060729

More details:

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

2,3-Quinoxalinediamine, N2,N2,N3,N3-tetraethyl-6,7-dinitro- [ACD/Index Name]
N,N,N',N'-Tetraethyl-6,7-dinitro-2,3-chinoxalindiamin [German] [ACD/IUPAC Name]
N,N,N',N'-Tetraethyl-6,7-dinitro-2,3-quinoxalinediamine [ACD/IUPAC Name]
N,N,N',N'-Tétraéthyl-6,7-dinitro-2,3-quinoxalinediamine [French] [ACD/IUPAC Name]
N2,N2,N3,N3-tetraethyl-6,7-dinitroquinoxaline-2,3-diamine
293760-59-5 [RN]
2-N,2-N,3-N,3-N-tetraethyl-6,7-dinitroquinoxaline-2,3-diamine
N,N,N',N'-tetraethyl-6,7-dinitroquinoxaline-2,3-diamine
N,N,N',N'-Tetraethyl-6,7-dinitro-quinoxaline-2,3-diamine

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

ZINC04016278 [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: 524.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 271.0±28.7 °C
    Index of Refraction: 1.650
    Molar Refractivity: 100.5±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 461.63
    ACD/KOC (pH 5.5): 2809.39
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 461.96
    ACD/KOC (pH 7.4): 2811.41
    Polar Surface Area: 124 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 275.7±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-018  (Modified Grain method)
    Subcooled liquid VP: 2.79E-015 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):  13
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  198.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -22.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1410
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7169  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6391  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5197
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3706
 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):  3.72E-013 Pa (2.79E-015 mm Hg)
  Log Koa (Koawin est  ): 24.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E+006 
       Octanol/air (Koa) model:  2.37E+012 
   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 =  40.9163 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.137 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    :  1.28E+005
      Log Koc:  5.107 

 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 = 1.290 (BCF = 19.48)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.159E+021  hours   (4.829E+019 days)
    Half-Life from Model Lake : 1.264E+022  hours   (5.268E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       1.72e-009       6.27         1000       
   Water     11              4.32e+003    1000       
   Soil      88.8            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 5.01e+003 hr

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