ChemSpider 2D Image | Tricyclo[8.2.2.2(4,7)]hexadeca-2,4,6,8,10,12,13,15-octaene | C16H12

Tricyclo[8.2.2.2(4,7)]hexadeca-2,4,6,8,10,12,13,15-octaene

  • Molecular FormulaC16H12
  • Average mass204.266 Da
  • Monoisotopic mass204.093903 Da
  • ChemSpider ID4645071

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,8Z)-Tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaen [German] [ACD/IUPAC Name]
(2Z,8Z)-Tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaene [ACD/IUPAC Name]
(2Z,8Z)-Tricyclo[8.2.2.24,7]hexadéca-1(12),2,4,6,8,10,13,15-octaène [French] [ACD/IUPAC Name]
Tricyclo[8.2.2.2(4,7)]hexadeca-2,4,6,8,10,12,13,15-octaene
Tricyclo[8.2.2.24,7]hexadeca-2,4,6,8,10,12,13,15-octaene, (2Z,8Z)- [ACD/Index Name]
tricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,8,10,13,15-octaene (en)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 328.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.8±0.8 kJ/mol
Flash Point: 160.2±14.4 °C
Index of Refraction: 1.629
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5033.86
ACD/KOC (pH 5.5): 15538.65
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5033.86
ACD/KOC (pH 7.4): 15538.65
Polar Surface Area: 0 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 188.1±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000235  (Modified Grain method)
    Subcooled liquid VP: 0.000624 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):  0.8576
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.365E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -1.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.5270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1930
   Biowin6 (MITI Non-Linear Model):   0.0670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2073
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2681
     BioHC Half-Life (days)     :  18.5412

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0832 Pa (0.000624 mm Hg)
  Log Koa (Koawin est  ): 6.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-005 
       Octanol/air (Koa) model:  2.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0013 
       Mackay model           :  0.00288 
       Octanol/air (Koa) model:  0.000165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.8562 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.518 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.615000 E-17 cm3/molecule-sec
      Half-Life =     0.058 Days (at 7E11 mol/cm3)
      Half-Life =      1.402 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.058E+004
      Log Koc:  4.704 

 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 = 3.525 (BCF = 3349)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.000899 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.389  hours
    Half-Life from Model Lake :      145.9  hours   (6.079 days)

 Removal In Wastewater Treatment:
    Total removal:              88.73  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    85.81  percent
    Total to Air:                2.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0255          0.555        1000       
   Water     5.62            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  35.3            8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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