ChemSpider 2D Image | Bicyclo[4.4.1]undecane | C11H20

Bicyclo[4.4.1]undecane

  • Molecular FormulaC11H20
  • Average mass152.277 Da
  • Monoisotopic mass152.156494 Da
  • ChemSpider ID553620

More details:

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

Bicyclo[4.4.1]undecan [German] [ACD/IUPAC Name]
Bicyclo[4.4.1]undecane [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[4.4.1]undécane [French] [ACD/IUPAC Name]
330-62-1 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 214.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.2±0.8 kJ/mol
Flash Point: 68.8±11.7 °C
Index of Refraction: 1.466
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2580.38
ACD/KOC (pH 5.5): 9631.17
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2580.38
ACD/KOC (pH 7.4): 9631.17
Polar Surface Area: 0 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 176.2±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.477  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.091
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-001  atm-m3/mole
   Group Method:   1.81E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.760E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  1.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6750
   Biowin2 (Non-Linear Model)     :   0.6998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8626  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4615
   Biowin6 (MITI Non-Linear Model):   0.4998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1651
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9248
     BioHC Half-Life (days)     :  84.1016

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  58.4 Pa (0.438 mm Hg)
  Log Koa (Koawin est  ): 3.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E-008 
       Octanol/air (Koa) model:  1.39E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.86E-006 
       Mackay model           :  4.11E-006 
       Octanol/air (Koa) model:  1.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9376 E-12 cm3/molecule-sec
      Half-Life =     0.536 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.98E-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 = 3.173 (BCF = 1489)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.464 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.261  hours
    Half-Life from Model Lake :      117.2  hours   (4.884 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    49.03  percent
    Total to Air:               50.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.07            12.9         1000       
   Water     22.7            360          1000       
   Soil      45.7            720          1000       
   Sediment  27.6            3.24e+003    0          
     Persistence Time: 266 hr

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