ChemSpider 2D Image | 1H-Pyrrolo[2,3-b]pyridine-5-carbonitrile | C8H5N3

1H-Pyrrolo[2,3-b]pyridine-5-carbonitrile

  • Molecular FormulaC8H5N3
  • Average mass143.145 Da
  • Monoisotopic mass143.048340 Da
  • ChemSpider ID9963029

More details:

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

12050358 [Beilstein]
1H-Pyrrolo[2,3-b]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-b]pyridine-5-carbonitrile [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-b]pyridine-5-carbonitrile [French] [ACD/Index Name] [ACD/IUPAC Name]
517918-95-5 [RN]
5-Cyano-7-azaindole
T56 BM INJ GCN [WLN]
[517918-95-5] [RN]
1-(Hydroxymethyl)cyclobutanecarboxylic acid [ACD/IUPAC Name]
24066-82-8 [RN]
More...

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

MFCD06659684 [DBID]
CCRIS 4693 [DBID]
MFCD06659677 [DBID] [MDL number]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar H30237
      26-36/37 Alfa Aesar H30237
      H302-H315-H319-H335 Alfa Aesar H30237
      P280h-P305+P351+P338 Alfa Aesar H30237
      Warning Alfa Aesar H30237
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H30237

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 373.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 127.3±7.5 °C
Index of Refraction: 1.685
Molar Refractivity: 40.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.79
ACD/KOC (pH 5.5): 164.99
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.80
ACD/KOC (pH 7.4): 165.01
Polar Surface Area: 52 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 75.4±5.0 dyne/cm
Molar Volume: 106.9±5.0 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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000121  (Modified Grain method)
    Subcooled liquid VP: 0.000684 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):  1.423e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37005 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-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.602E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -9.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9864
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3908
   Biowin6 (MITI Non-Linear Model):   0.2906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.0912 Pa (0.000684 mm Hg)
  Log Koa (Koawin est  ): 9.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E-005 
       Octanol/air (Koa) model:  0.00204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00119 
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  0.14 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1920 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  590.9
      Log Koc:  2.772 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.254E+007  hours   (2.606E+006 days)
    Half-Life from Model Lake : 6.823E+008  hours   (2.843E+007 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       0.000259        9.44         1000       
   Water     37.1            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr

Click to predict properties on the Chemicalize site


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