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

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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
41043-08-7 [RN]
41287-95-0 [RN]
6,7,8,9-Tetrahydro-1H-cyclohepta[b]pyridin-2(5H)-one
6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-ol
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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

    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
    
    
    
    
                        

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