ChemSpider 2D Image | 1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid | C8H6N2O2

1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid

  • Molecular FormulaC8H6N2O2
  • Average mass162.145 Da
  • Monoisotopic mass162.042923 Da
  • ChemSpider ID5485280

More details:

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

136818-50-3 [RN]
1H-Pyrrolo[2,3-b]pyridin-2-carbonsäure [German] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
acide 1H-pyrrolo[2,3-b]pyridine-2-carboxylique [French] [ACD/IUPAC Name]
MFCD06659752 [MDL number]
[136818-50-3] [RN]
1016241-64-7 [RN]
109966-30-5 [RN]
1h-​pyrrolo[2,​3-​b]​pyridine-​2-​carboxylic acid
1h-???pyrrolo[2,???3-???b]???pyridine-???2-???carboxylic acid
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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: 446.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 224.0±23.2 °C
    Index of Refraction: 1.743
    Molar Refractivity: 43.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): -0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.46
    ACD/LogD (pH 7.4): -1.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 85.2±3.0 dyne/cm
    Molar Volume: 107.6±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-006  (Modified Grain method)
    Subcooled liquid VP: 8.92E-005 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):  1.118e+004
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0108e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -12.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8472
   Biowin2 (Non-Linear Model)     :   0.9581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9287  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6396
   Biowin6 (MITI Non-Linear Model):   0.6835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7199
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0119 Pa (8.92E-005 mm Hg)
  Log Koa (Koawin est  ): 12.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000252 
       Octanol/air (Koa) model:  2.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00903 
       Mackay model           :  0.0198 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5418 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.25
      Log Koc:  1.941 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.2E+010  hours   (1.333E+009 days)
    Half-Life from Model Lake : 3.491E+011  hours   (1.454E+010 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       5.31e-007       4.46         1000       
   Water     35.3            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr

    Click to predict properties on the Chemicalize site


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