ChemSpider 2D Image | 1,5,6,7,8,9-Hexahydro-2H-cyclohepta[b]pyridin-2-one | C10H13NO

1,5,6,7,8,9-Hexahydro-2H-cyclohepta[b]pyridin-2-one

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID255151

More details:

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

1,5,6,7,8,9-Hexahydro-2H-cyclohepta[b]pyridin-2-on [German] [ACD/IUPAC Name]
1,5,6,7,8,9-Hexahydro-2H-cyclohepta[b]pyridin-2-one [ACD/IUPAC Name]
1,5,6,7,8,9-Hexahydro-2H-cyclohepta[b]pyridin-2-one [French] [ACD/IUPAC Name]
2H-Cyclohepta[b]pyridin-2-one, 1,5,6,7,8,9-hexahydro- [ACD/Index Name]
1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one
1,5,6,7,8,9-Hexahydro-cyclohepta[b]pyridin-2-one
1H,2H,5H,6H,7H,8H,9H-cyclohepta[b]pyridin-2-one
1H,5H,6H,7H,8H,9H-cyclohepta[b]pyridin-2-one
41043-08-7 [RN]
41287-95-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC150959 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 406.7±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 239.8±6.2 °C
    Index of Refraction: 1.555
    Molar Refractivity: 47.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.88
    ACD/KOC (pH 5.5): 108.24
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.88
    ACD/KOC (pH 7.4): 108.24
    Polar Surface Area: 29 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 40.5±5.0 dyne/cm
    Molar Volume: 147.7±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000234 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):  1717
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.515E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -5.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8800
   Biowin2 (Non-Linear Model)     :   0.9671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7843  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8177  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4642
   Biowin6 (MITI Non-Linear Model):   0.4848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4789
 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):  0.0312 Pa (0.000234 mm Hg)
  Log Koa (Koawin est  ): 7.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-005 
       Octanol/air (Koa) model:  1.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00346 
       Mackay model           :  0.00763 
       Octanol/air (Koa) model:  0.00121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.7248 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.651 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): 0.00555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  386.4
      Log Koc:  2.587 

 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 = 0.730 (BCF = 5.369)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.597E+004  hours   (1082 days)
    Half-Life from Model Lake : 2.835E+005  hours   (1.181E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.148           1.73         1000       
   Water     31.1            360          1000       
   Soil      68.7            720          1000       
   Sediment  0.0953          3.24e+003    0          
     Persistence Time: 459 hr

    Click to predict properties on the Chemicalize site


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