ChemSpider 2D Image | 1,6-methano[10]annulene | C11H10

1,6-methano[10]annulene

  • Molecular FormulaC11H10
  • Average mass142.197 Da
  • Monoisotopic mass142.078247 Da
  • ChemSpider ID121264

More details:

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

1,6-methano[10]annulene
1,6-Methano(10)annulene [Wiki]
2443-46-1 [RN]
Bicyclo(4.4.1)undeca-1,3,5,7,9-pentaene
Bicyclo[4.4.1]undeca-1,3,5,7,9-pentaen [German] [ACD/IUPAC Name]
Bicyclo[4.4.1]undeca-1,3,5,7,9-pentaene [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[4.4.1]undéca-1,3,5,7,9-pentaène [French] [ACD/IUPAC Name]
"1,6-METHANO(10)ANNULENE"
1,6-Methano[10]annulen
bicyclo[4.4.1]undeca-1,3,5,7,9-pentaene (en)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 324.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.4±0.8 kJ/mol
Flash Point: 116.2±13.6 °C
Index of Refraction: 1.606
Molar Refractivity: 48.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.95
ACD/KOC (pH 5.5): 1083.70
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.95
ACD/KOC (pH 7.4): 1083.70
Polar Surface Area: 0 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 36.5±5.0 dyne/cm
Molar Volume: 139.2±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.176  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.997
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-002  atm-m3/mole
   Group Method:   3.46E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.491E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  0.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6798
   Biowin2 (Non-Linear Model)     :   0.7290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8849  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3583
   Biowin6 (MITI Non-Linear Model):   0.2470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1279
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1071
     BioHC Half-Life (days)     :  12.7971

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  22 Pa (0.165 mm Hg)
  Log Koa (Koawin est  ): 3.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-007 
       Octanol/air (Koa) model:  1.52E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-006 
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  1.22E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.2330 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.353 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705000 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   Fraction sorbed to airborne particulates (phi): 7.92E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3320
      Log Koc:  3.521 

 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 = 2.545 (BCF = 350.6)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       21.4  hours
    Half-Life from Model Lake :      333.4  hours   (13.89 days)

 Removal In Wastewater Treatment:
    Total removal:              41.29  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.81  percent
    Total to Air:                1.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0688          0.617        1000       
   Water     21.8            360          1000       
   Soil      73.8            720          1000       
   Sediment  4.39            3.24e+003    0          
     Persistence Time: 468 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.176  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.997
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-002  atm-m3/mole
   Group Method:   3.46E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.491E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  0.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6798
   Biowin2 (Non-Linear Model)     :   0.7290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8849  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3583
   Biowin6 (MITI Non-Linear Model):   0.2470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1279
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1071
     BioHC Half-Life (days)     :  12.7971

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  22 Pa (0.165 mm Hg)
  Log Koa (Koawin est  ): 3.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-007 
       Octanol/air (Koa) model:  1.52E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-006 
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  1.22E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.2330 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.353 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705000 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   Fraction sorbed to airborne particulates (phi): 7.92E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3320
      Log Koc:  3.521 

 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 = 2.545 (BCF = 350.6)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       21.4  hours
    Half-Life from Model Lake :      333.4  hours   (13.89 days)

 Removal In Wastewater Treatment:
    Total removal:              41.29  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.81  percent
    Total to Air:                1.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0688          0.617        1000       
   Water     21.8            360          1000       
   Soil      73.8            720          1000       
   Sediment  4.39            3.24e+003    0          
     Persistence Time: 468 hr

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