ChemSpider 2D Image | Indolizine | C8H7N

Indolizine

  • Molecular FormulaC8H7N
  • Average mass117.148 Da
  • Monoisotopic mass117.057846 Da
  • ChemSpider ID8875

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

274-40-8 [RN]
Indolizin [German] [ACD/IUPAC Name]
Indolizine [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Indolizine [French] [ACD/Index Name] [ACD/IUPAC Name]
Pyrrolo(1,2-a)pyridine
MFCD00030189 [MDL number]
Pyrrocolin
Pyrrocoline
pyrrolo[1,2-a]pyridine
More...

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

CHEBI:35583 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.581
Molar Refractivity: 38.3±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.30
ACD/KOC (pH 5.5): 507.84
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.30
ACD/KOC (pH 7.4): 507.84
Polar Surface Area: 4 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 114.8±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) =  2.58
    Log Kow (Exper. database match) =  2.49
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0866  (Modified Grain method)
    MP  (exp database):  75 deg C
    BP  (exp database):  205 deg C
    Subcooled liquid VP: 0.258 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):  768.1
       log Kow used: 2.49 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  267.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-008  atm-m3/mole
   Group Method:   4.55E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.738E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (exp database)
  Log Kaw used:  -5.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6918
   Biowin2 (Non-Linear Model)     :   0.7933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9403  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4211
   Biowin6 (MITI Non-Linear Model):   0.4962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  34.4 Pa (0.258 mm Hg)
  Log Koa (Koawin est  ): 8.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-008 
       Octanol/air (Koa) model:  3.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.15E-006 
       Mackay model           :  6.98E-006 
       Octanol/air (Koa) model:  0.00271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.0000 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): 5.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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 = 1.217 (BCF = 16.49)
       log Kow used: 2.49 (expkow database)

 Volatilization from Water:
    Henry LC:  4.55E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      140.4  hours   (5.849 days)
    Half-Life from Model Lake :       1622  hours   (67.59 days)

 Removal In Wastewater Treatment:
    Total removal:               3.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.96  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.185           1.67         1000       
   Water     27.5            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.188           3.24e+003    0          
     Persistence Time: 437 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.58
    Log Kow (Exper. database match) =  2.49
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0866  (Modified Grain method)
    MP  (exp database):  75 deg C
    BP  (exp database):  205 deg C
    Subcooled liquid VP: 0.258 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):  768.1
       log Kow used: 2.49 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  267.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-008  atm-m3/mole
   Group Method:   4.55E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.738E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (exp database)
  Log Kaw used:  -5.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6918
   Biowin2 (Non-Linear Model)     :   0.7933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9403  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4211
   Biowin6 (MITI Non-Linear Model):   0.4962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  34.4 Pa (0.258 mm Hg)
  Log Koa (Koawin est  ): 8.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-008 
       Octanol/air (Koa) model:  3.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.15E-006 
       Mackay model           :  6.98E-006 
       Octanol/air (Koa) model:  0.00271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.0000 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): 5.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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 = 1.217 (BCF = 16.49)
       log Kow used: 2.49 (expkow database)

 Volatilization from Water:
    Henry LC:  4.55E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      140.4  hours   (5.849 days)
    Half-Life from Model Lake :       1622  hours   (67.59 days)

 Removal In Wastewater Treatment:
    Total removal:               3.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.96  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.185           1.67         1000       
   Water     27.5            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.188           3.24e+003    0          
     Persistence Time: 437 hr




                    

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