ChemSpider 2D Image | 7-Nitro-2,3-diphenylpyrido[2,3-b]pyrazine | C19H12N4O2

7-Nitro-2,3-diphenylpyrido[2,3-b]pyrazine

  • Molecular FormulaC19H12N4O2
  • Average mass328.324 Da
  • Monoisotopic mass328.096039 Da
  • ChemSpider ID714242

More details:

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

7-Nitro-2,3-diphenylpyrido[2,3-b]pyrazin [German] [ACD/IUPAC Name]
7-Nitro-2,3-diphenylpyrido[2,3-b]pyrazine [ACD/IUPAC Name]
7-Nitro-2,3-diphénylpyrido[2,3-b]pyrazine [French] [ACD/IUPAC Name]
Pyrido[2,3-b]pyrazine, 7-nitro-2,3-diphenyl- [ACD/Index Name]
887571-86-0 [RN]
AC1LG9FC
AG-C-09087
AGN-PC-0JWI4N
CTK5I4157
MFCD00234933 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC-907/25005350 [DBID]
ZINC00331514 [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: 481.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 244.8±27.3 °C
    Index of Refraction: 1.692
    Molar Refractivity: 94.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 544.18
    ACD/KOC (pH 5.5): 3161.19
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 544.18
    ACD/KOC (pH 7.4): 3161.19
    Polar Surface Area: 84 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 64.4±3.0 dyne/cm
    Molar Volume: 245.6±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-019  (Modified Grain method)
    Subcooled liquid VP: 2.85E-016 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):  726.6
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -22.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8469
   Biowin2 (Non-Linear Model)     :   0.8733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1783
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3104
 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):  3.8E-014 Pa (2.85E-016 mm Hg)
  Log Koa (Koawin est  ): 23.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E+007 
       Octanol/air (Koa) model:  4.35E+010 
   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 =   7.0400 E-12 cm3/molecule-sec
      Half-Life =     1.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.232 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    :  1.433E+006
      Log Koc:  6.156 

 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 = 0.251 (BCF = 1.782)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.427E+020  hours   (1.845E+019 days)
    Half-Life from Model Lake :  4.83E+021  hours   (2.012E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.08e-007       36.5         1000       
   Water     37.4            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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