ChemSpider 2D Image | Tricyclo[9.2.2.1~4,8~]hexadeca-1(13),4(16),5,7,11,14-hexaene | C16H16

Tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene

  • Molecular FormulaC16H16
  • Average mass208.298 Da
  • Monoisotopic mass208.125198 Da
  • ChemSpider ID122100

More details:

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

Tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaen [German] [ACD/IUPAC Name]
Tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene [ACD/IUPAC Name]
Tricyclo[9.2.2.14,8]hexadéca-1(13),4(16),5,7,11,14-hexaène [French] [ACD/IUPAC Name]
Tricyclo[9.2.2.14,8]hexadeca-4,6,8(16),11,13,14-hexaene [ACD/Index Name]
2,2-Metaparacyclophane
5385-36-4 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 319.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.9±0.8 kJ/mol
Flash Point: 153.0±14.4 °C
Index of Refraction: 1.586
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5185.21
ACD/KOC (pH 5.5): 15871.65
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5185.21
ACD/KOC (pH 7.4): 15871.65
Polar Surface Area: 0 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 201.5±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000166  (Modified Grain method)
    Subcooled liquid VP: 0.000607 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):  0.04001
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-004  atm-m3/mole
   Group Method:   2.94E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -1.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8671
   Biowin2 (Non-Linear Model)     :   0.9137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0646
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4145
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7123
     BioHC Half-Life (days)     :  51.5549

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0809 Pa (0.000607 mm Hg)
  Log Koa (Koawin est  ): 7.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-005 
       Octanol/air (Koa) model:  9.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00134 
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.000736 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5374 E-12 cm3/molecule-sec
      Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.66E+004
      Log Koc:  4.823 

 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 = 3.705 (BCF = 5075)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      30.22  hours   (1.259 days)
    Half-Life from Model Lake :      450.6  hours   (18.78 days)

 Removal In Wastewater Treatment:
    Total removal:              90.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.69  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.242           11.4         1000       
   Water     5.48            900          1000       
   Soil      42.1            1.8e+003     1000       
   Sediment  52.2            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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