ChemSpider 2D Image | 4-Nitro-1H-pyrrolo[2,3-b]pyridine | C7H5N3O2

4-Nitro-1H-pyrrolo[2,3-b]pyridine

  • Molecular FormulaC7H5N3O2
  • Average mass163.133 Da
  • Monoisotopic mass163.038177 Da
  • ChemSpider ID554690

More details:

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

1H-Pyrrolo[2,3-b]pyridine, 4-nitro- [ACD/Index Name]
4-Nitro-1H-pyrrolo[2,3-b]pyridin [German] [ACD/IUPAC Name]
4-Nitro-1H-pyrrolo[2,3-b]pyridine [ACD/IUPAC Name]
4-Nitro-1H-pyrrolo[2,3-b]pyridine [French] [ACD/IUPAC Name]
83683-82-3 [RN]
[83683-82-3] [RN]
132414-81-4 [RN]
1H-PYRROLO[2,3-B]PYRIDINE,4-NITRO-
4-Niro-1H-pyrrolo[2,3-B]pyridine
4-Nitro-7-azaindole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.741
    Molar Refractivity: 43.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.51
    ACD/KOC (pH 5.5): 161.15
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.51
    ACD/KOC (pH 7.4): 161.15
    Polar Surface Area: 75 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 80.5±3.0 dyne/cm
    Molar Volume: 106.9±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) =  -1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-012  (Modified Grain method)
    Subcooled liquid VP: 3.87E-010 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):  9.393e+005
       log Kow used: -1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9877e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.35  (KowWin est)
  Log Kaw used:  -19.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6694
   Biowin2 (Non-Linear Model)     :   0.6633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8364  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2474
   Biowin6 (MITI Non-Linear Model):   0.1858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0167
 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):  5.16E-008 Pa (3.87E-010 mm Hg)
  Log Koa (Koawin est  ): 17.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.1 
       Octanol/air (Koa) model:  2.11E+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 =  32.9246 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.898 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    :  5022
      Log Koc:  3.701 

 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: -1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.906E+017  hours   (2.461E+016 days)
    Half-Life from Model Lake : 6.443E+018  hours   (2.685E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.37e-011       7.8          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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