ChemSpider 2D Image | 1H-Cyclopenta[b]pyridine | C8H7N

1H-Cyclopenta[b]pyridine

  • Molecular FormulaC8H7N
  • Average mass117.148 Da
  • Monoisotopic mass117.057846 Da
  • ChemSpider ID10728731

More details:






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

1H-Cyclopenta[b]pyridin [German] [ACD/IUPAC Name]
1H-Cyclopenta[b]pyridine [ACD/Index Name] [ACD/IUPAC Name]
1H-Cyclopenta[b]pyridine [French] [ACD/Index Name] [ACD/IUPAC Name]
2,3-Cyclopentenopyridine
270-88-2 [RN]
533-37-9 [RN]
583-37-9 [RN]
Cyclopenta[b]pyridine
  • Miscellaneous

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

Density: 1.1±0.1 g/cm3
Boiling Point: 371.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 207.7±15.8 °C
Index of Refraction: 1.647
Molar Refractivity: 37.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.60
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 37.95
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 38.65
Polar Surface Area: 12 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 104.1±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.192  (Modified Grain method)
    Subcooled liquid VP: 0.213 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):  5.936e+004
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.986E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -3.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8456
   Biowin2 (Non-Linear Model)     :   0.9209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9647  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4340
   Biowin6 (MITI Non-Linear Model):   0.2749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5722
 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):  28.4 Pa (0.213 mm Hg)
  Log Koa (Koawin est  ): 4.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-007 
       Octanol/air (Koa) model:  8.49E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.82E-006 
       Mackay model           :  8.45E-006 
       Octanol/air (Koa) model:  6.79E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.7300 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 Hrs
   Fraction sorbed to airborne particulates (phi): 6.13E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.3
      Log Koc:  2.750 

 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 = 0.424 (BCF = 2.653)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      32.17  hours   (1.34 days)
    Half-Life from Model Lake :      441.7  hours   (18.4 days)

 Removal In Wastewater Treatment:
    Total removal:               3.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                1.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.178           1.06         1000       
   Water     39.5            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.092           3.24e+003    0          
     Persistence Time: 342 hr




                    

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