ChemSpider 2D Image | Tricyclo[12.2.2.2~6,9~]icosa-1(16),6,8,14,17,19-hexaene | C20H24

Tricyclo[12.2.2.26,9]icosa-1(16),6,8,14,17,19-hexaene

  • Molecular FormulaC20H24
  • Average mass264.405 Da
  • Monoisotopic mass264.187805 Da
  • ChemSpider ID3406125

More details:

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

Tricyclo[12.2.2.26,9]eicosa-6,8,14,16,17,19-hexaene [ACD/Index Name]
Tricyclo[12.2.2.26,9]icosa-1(16),6,8,14,17,19-hexaen [German] [ACD/IUPAC Name]
Tricyclo[12.2.2.26,9]icosa-1(16),6,8,14,17,19-hexaene [ACD/IUPAC Name]
Tricyclo[12.2.2.26,9]icosa-1(16),6,8,14,17,19-hexaène [French] [ACD/IUPAC Name]
[4,4]paracyclophane

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

Density: 1.0±0.1 g/cm3
Boiling Point: 419.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 64.7±0.8 kJ/mol
Flash Point: 230.8±18.1 °C
Index of Refraction: 1.544
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.84
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 73921.71
ACD/KOC (pH 5.5): 106327.87
ACD/LogD (pH 7.4): 6.71
ACD/BCF (pH 7.4): 73921.71
ACD/KOC (pH 7.4): 106327.87
Polar Surface Area: 0 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 272.5±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) =  7.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-006  (Modified Grain method)
    Subcooled liquid VP: 3.51E-005 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):  0.0004166
       log Kow used: 7.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-003  atm-m3/mole
   Group Method:   1.17E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.816E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.69  (KowWin est)
  Log Kaw used:  -1.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8403
   Biowin2 (Non-Linear Model)     :   0.8267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1921  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1526
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8946
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.6490
     BioHC Half-Life (days)     : 445.6922

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00468 Pa (3.51E-005 mm Hg)
  Log Koa (Koawin est  ): 9.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000641 
       Octanol/air (Koa) model:  0.000277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0226 
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  0.0217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0531 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.707E+005
      Log Koc:  5.887 

 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 = 3.870 (BCF = 7421)
       log Kow used: 7.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.000117 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.796  hours
    Half-Life from Model Lake :      243.2  hours   (10.13 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.153           11.6         1000       
   Water     1.95            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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