ChemSpider 2D Image | nitroquinoxaline | C8H5N3O2

nitroquinoxaline

  • Molecular FormulaC8H5N3O2
  • Average mass175.144 Da
  • Monoisotopic mass175.038177 Da
  • ChemSpider ID13953047

More details:

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

117764-57-5 [RN]
2-Nitrochinoxalin [German] [ACD/IUPAC Name]
2-Nitroquinoxaline [ACD/IUPAC Name]
2-Nitroquinoxaline [French] [ACD/IUPAC Name]
nitroquinoxaline
Quinoxaline, 2-nitro- [ACD/Index Name]
MFCD15144435
Quinoxaline, 2-nitro-
QUINOXALINE,2-NITRO-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 334.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 155.8±22.3 °C
Index of Refraction: 1.695
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.78
ACD/KOC (pH 5.5): 136.93
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.78
ACD/KOC (pH 7.4): 136.93
Polar Surface Area: 72 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 72.0±3.0 dyne/cm
Molar Volume: 121.8±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000589 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):  3774
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8461.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.916E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -7.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3591
   Biowin2 (Non-Linear Model)     :   0.1206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6425  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0446
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1449
 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):  0.0785 Pa (0.000589 mm Hg)
  Log Koa (Koawin est  ): 8.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E-005 
       Octanol/air (Koa) model:  4.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00138 
       Mackay model           :  0.00305 
       Octanol/air (Koa) model:  0.00364 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2500 E-12 cm3/molecule-sec
      Half-Life =    42.791 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  229.7
      Log Koc:  2.361 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.918E+005  hours   (2.883E+004 days)
    Half-Life from Model Lake : 7.547E+006  hours   (3.145E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0147          1.03e+003    1000       
   Water     41.4            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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