ChemSpider 2D Image | Bicyclo(3.3.1)nonane-2,6-dione | C9H12O2

Bicyclo(3.3.1)nonane-2,6-dione

  • Molecular FormulaC9H12O2
  • Average mass152.190 Da
  • Monoisotopic mass152.083725 Da
  • ChemSpider ID123537

More details:






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

Bicyclo(3.3.1)nonane-2,6-dione
Bicyclo[3.3.1]nonan-2,6-dion [German] [ACD/IUPAC Name]
Bicyclo[3.3.1]nonane-2,6-dione [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[3.3.1]nonane-2,6-dione [French] [ACD/Index Name] [ACD/IUPAC Name]
[16473-11-3] [RN]
159635-49-1 [RN]
16473-11-3 [RN]
Bicyclo(3.3.1)nona-2,6-dione
Bicyclo[3.2.1]octane-2,6-dione [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[3.3.1]nona-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_001503 [DBID]
NSC92375 [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: 283.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 105.6±24.3 °C
Index of Refraction: 1.508
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 47.40
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 47.40
Polar Surface Area: 34 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 133.7±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0097  (Modified Grain method)
    Subcooled liquid VP: 0.0207 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):  2.057e+004
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-008  atm-m3/mole
   Group Method:   6.58E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.443E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -6.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6887
   Biowin2 (Non-Linear Model)     :   0.4854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8179  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6184
   Biowin6 (MITI Non-Linear Model):   0.6732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4689
 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):  2.76 Pa (0.0207 mm Hg)
  Log Koa (Koawin est  ): 6.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-006 
       Octanol/air (Koa) model:  1.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.93E-005 
       Mackay model           :  8.69E-005 
       Octanol/air (Koa) model:  0.000107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7442 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.098E+006  hours   (4.574E+004 days)
    Half-Life from Model Lake : 1.197E+007  hours   (4.99E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0148          5.27         1000       
   Water     37              360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 585 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0097  (Modified Grain method)
    Subcooled liquid VP: 0.0207 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):  2.057e+004
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-008  atm-m3/mole
   Group Method:   6.58E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.443E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -6.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6887
   Biowin2 (Non-Linear Model)     :   0.4854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8179  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6184
   Biowin6 (MITI Non-Linear Model):   0.6732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4689
 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):  2.76 Pa (0.0207 mm Hg)
  Log Koa (Koawin est  ): 6.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-006 
       Octanol/air (Koa) model:  1.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.93E-005 
       Mackay model           :  8.69E-005 
       Octanol/air (Koa) model:  0.000107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7442 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.098E+006  hours   (4.574E+004 days)
    Half-Life from Model Lake : 1.197E+007  hours   (4.99E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0148          5.27         1000       
   Water     37              360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 585 hr




                    

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