ChemSpider 2D Image | 1H,2H,3H-pyrrolo[3,2-b]pyridine | C7H8N2

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

  • Molecular FormulaC7H8N2
  • Average mass120.152 Da
  • Monoisotopic mass120.068748 Da
  • ChemSpider ID10703575

More details:

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

1211540-79-2 [RN]
1H,2H,3H-pyrrolo[3,2-b]pyridine
1H-Pyrrolo[3,2-b]pyridine, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1H-pyrrolo[3,2-b]pyridin [German] [ACD/IUPAC Name]
2,3-Dihydro-1H-pyrrolo[3,2-b]pyridine [ACD/IUPAC Name]
2,3-Dihydro-1H-pyrrolo[3,2-b]pyridine [French] [ACD/IUPAC Name]
[1211540-79-2] [RN]
1h-pyrrolo[3,2-b]pyridine,2,3-dihydro-
2,3-Dihydro-1H-pyrrolo[3,2-b]pyridine|1H,2H,3H-Pyrrolo[3,2-b]pyridine
4-(4-N-Methylpiperazinyl)benzyl alcohol;4-(4-Methylpiperazino)benzyl Alcohol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 243.7±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.1±3.0 kJ/mol
    Flash Point: 101.2±18.7 °C
    Index of Refraction: 1.568
    Molar Refractivity: 35.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.34
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.05
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 2.83
    ACD/KOC (pH 7.4): 71.63
    Polar Surface Area: 25 Å2
    Polarizability: 14.0±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 107.8±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0765  (Modified Grain method)
    Subcooled liquid VP: 0.116 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):  1.813e+004
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0286e+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 :   2.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.671E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -6.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3567
   Biowin2 (Non-Linear Model)     :   0.1590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1522
   Biowin6 (MITI Non-Linear Model):   0.1037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6712
 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):  15.5 Pa (0.116 mm Hg)
  Log Koa (Koawin est  ): 7.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-007 
       Octanol/air (Koa) model:  1.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-006 
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  0.00134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4349 E-12 cm3/molecule-sec
      Half-Life =     0.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.1
      Log Koc:  2.097 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.413E+005  hours   (1.005E+004 days)
    Half-Life from Model Lake : 2.632E+006  hours   (1.097E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  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       0.034           14.7         1000       
   Water     42.2            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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