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ChemSpider 2D Image | 1,5,6,7-Tetrahydro-2H-cyclopenta[b]pyridin-2-one | C8H9NO

1,5,6,7-Tetrahydro-2H-cyclopenta[b]pyridin-2-one

  • Molecular FormulaC8H9NO
  • Average mass135.163 Da
  • Monoisotopic mass135.068420 Da
  • ChemSpider ID255147

More details:

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

1,5,6,7-Tetrahydro-2H-cyclopenta[b]pyridin-2-on [German] [ACD/IUPAC Name]
1,5,6,7-Tetrahydro-2H-cyclopenta[b]pyridin-2-one [ACD/IUPAC Name]
1,5,6,7-Tétrahydro-2H-cyclopenta[b]pyridin-2-one [French] [ACD/IUPAC Name]
2H-Cyclopenta[b]pyridin-2-one, 1,5,6,7-tetrahydro- [ACD/Index Name]
88499-85-8 [RN]
MFCD09342899 [MDL number]
[88499-85-8] [RN]
1,5,6,7-Tetrahydro-[1]pyrindin-2-one
1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
1-ethylpiperidine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC150955 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 355.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 168.6±27.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 38.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.48
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 2.94
    ACD/KOC (pH 5.5): 64.10
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 2.94
    ACD/KOC (pH 7.4): 64.13
    Polar Surface Area: 33 Å2
    Polarizability: 15.2±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 110.2±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000193  (Modified Grain method)
    Subcooled liquid VP: 0.00108 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):  1.57e+004
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.186E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -6.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8933
   Biowin2 (Non-Linear Model)     :   0.9777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8463  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8582  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5082
   Biowin6 (MITI Non-Linear Model):   0.5686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2389
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 7.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  2.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  0.000218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5628 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.745 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113.6
      Log Koc:  2.055 

 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:  1.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.176E+004  hours   (1740 days)
    Half-Life from Model Lake : 4.557E+005  hours   (1.899E+004 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       0.145           1.78         1000       
   Water     40.9            360          1000       
   Soil      58.8            720          1000       
   Sediment  0.0801          3.24e+003    0          
     Persistence Time: 427 hr

    Click to predict properties on the Chemicalize site


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