ChemSpider 2D Image | 7-Oxide-7-azaindole | C7H6N2O

7-Oxide-7-azaindole

  • Molecular FormulaC7H6N2O
  • Average mass134.135 Da
  • Monoisotopic mass134.048019 Da
  • ChemSpider ID10211293

More details:

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

1H-pyrrolo[2,3-b]pyridin-7-ium-7-olate
1H-Pyrrolo[2,3-b]pyridin-7-oxid [German] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-b]pyridine 7-oxide [ACD/IUPAC Name]
1H-Pyrrolo[2,3-b]pyridine, 7-oxide [ACD/Index Name]
1H-pyrrolo[2,3-b]pyridine-7-oxyde
55052-24-9 [RN]
7-Oxide-7-azaindole
7-Oxyde de 1H-pyrrolo[2,3-b]pyridine [French] [ACD/IUPAC Name]
MFCD08690076 [MDL number]
[55052-24-9] [RN]
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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: 1.3±0.1 g/cm3
    Boiling Point: 352.7±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 167.1±25.7 °C
    Index of Refraction: 1.668
    Molar Refractivity: 37.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.88
    ACD/LogD (pH 5.5): -0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.89
    ACD/LogD (pH 7.4): -0.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.89
    Polar Surface Area: 41 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 100.8±7.0 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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000112  (Modified Grain method)
    Subcooled liquid VP: 0.00052 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):  2.984e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15880 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.675E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6832
   Biowin2 (Non-Linear Model)     :   0.7483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3512
   Biowin6 (MITI Non-Linear Model):   0.3154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  0.0693 Pa (0.00052 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00156 
       Mackay model           :  0.00345 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.1400 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  1.02E+006  hours   (4.249E+004 days)
    Half-Life from Model Lake : 1.112E+007  hours   (4.635E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0144          1.67         1000       
   Water     37.8            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 567 hr

    Click to predict properties on the Chemicalize site


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