ChemSpider 2D Image | 7H-Cyclopenta[b]pyridine | C8H7N


  • Molecular FormulaC8H7N
  • Average mass117.148 Da
  • Monoisotopic mass117.057846 Da
  • ChemSpider ID9587254

More details:

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

7H-Cyclopenta[b]pyridin [German] [ACD/IUPAC Name]
7H-Cyclopenta[b]pyridine [ACD/Index Name] [ACD/IUPAC Name]
7H-Cyclopenta[b]pyridine [French] [ACD/Index Name] [ACD/IUPAC Name]
270-92-8 [RN]
MFCD10566777 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 204.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 78.3±10.9 °C
Index of Refraction: 1.604
Molar Refractivity: 36.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 6.59
ACD/KOC (pH 5.5): 115.64
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.05
ACD/KOC (pH 7.4): 193.82
Polar Surface Area: 13 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 105.0±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.608  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  260.5
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.64 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.598E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -0.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.669
      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)    :   0.4205
   Biowin6 (MITI Non-Linear Model):   0.3463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4614
 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):  73.9 Pa (0.554 mm Hg)
  Log Koa (Koawin est  ): 3.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E-008 
       Octanol/air (Koa) model:  1.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.47E-006 
       Mackay model           :  3.25E-006 
       Octanol/air (Koa) model:  9.16E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.4894 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.360001 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.670 Min
   Fraction sorbed to airborne particulates (phi): 2.36E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  604.3
      Log Koc:  2.781 

 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 = 1.641 (BCF = 43.73)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.00575 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.215  hours
    Half-Life from Model Lake :        104  hours   (4.334 days)

 Removal In Wastewater Treatment:
    Total removal:              70.30  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     3.72  percent
    Total to Air:               66.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.308           0.521        1000       
   Water     36.6            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.659           3.24e+003    0          
     Persistence Time: 172 hr


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