ChemSpider 2D Image | 6-chloro-1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one | C7H5ClN2O

6-chloro-1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one

  • Molecular FormulaC7H5ClN2O
  • Average mass168.580 Da
  • Monoisotopic mass168.009033 Da
  • ChemSpider ID8662727

More details:

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

136888-12-5 [RN]
2H-Pyrrolo[3,2-b]pyridin-2-one, 6-chloro-1,3-dihydro- [ACD/Index Name]
6-Chlor-1,3-dihydro-2H-pyrrolo[3,2-b]pyridin-2-on [German] [ACD/IUPAC Name]
6-Chloro-1,3-dihydro-2H-pyrrolo[3,2-b]pyridin-2-one [ACD/IUPAC Name]
6-Chloro-1,3-dihydro-2H-pyrrolo[3,2-b]pyridin-2-one [French] [ACD/IUPAC Name]
6-chloro-1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one
[136888-12-5] [RN]
3-(1H-pyrrol-1-yl)benzo[b]thiophene-2-carboxylic acid
6-Chloro-1,3-dihydropyrrolo[3,2-b]pyridin-2-one
6-Chloro-1,3-dihydro-pyrrolo[3,2-b]pyridin-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 333.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±3.0 kJ/mol
    Flash Point: 155.7±27.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 40.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 6.91
    ACD/KOC (pH 5.5): 138.90
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 6.91
    ACD/KOC (pH 7.4): 138.91
    Polar Surface Area: 42 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 116.2±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000234 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):  1.442e+004
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29151 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.292E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -7.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7660
   Biowin2 (Non-Linear Model)     :   0.8105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3767
   Biowin6 (MITI Non-Linear Model):   0.1236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0995
 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):  0.0312 Pa (0.000234 mm Hg)
  Log Koa (Koawin est  ): 7.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-005 
       Octanol/air (Koa) model:  2.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00346 
       Mackay model           :  0.00763 
       Octanol/air (Koa) model:  0.00185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7359 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.467 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.893817 E-17 cm3/molecule-sec
      Half-Life =     0.234 Days (at 7E11 mol/cm3)
      Half-Life =      5.620 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183.9
      Log Koc:  2.265 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.207E+005  hours   (2.169E+004 days)
    Half-Life from Model Lake :  5.68E+006  hours   (2.367E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0183          3.45         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


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