ChemSpider 2D Image | 5-Ethynyltricyclo[8.2.2.2~4,7~]hexadeca-1(12),4,6,10,13,15-hexaene | C18H16

5-Ethynyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene

  • Molecular FormulaC18H16
  • Average mass232.320 Da
  • Monoisotopic mass232.125198 Da
  • ChemSpider ID494639

More details:

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

5-Ethinyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen [German] [ACD/IUPAC Name]
5-Ethynyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene [ACD/IUPAC Name]
5-Éthynyltricyclo[8.2.2.24,7]hexadéca-1(12),4,6,10,13,15-hexaène [French] [ACD/IUPAC Name]
Tricyclo[8.2.2.2(4,7)]hexadeca-4,6,10,12,13,15-hexaene, 5-ethynyl-
Tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaene, 5-ethynyl- [ACD/Index Name]
(±)-4-ethynyl[2.2]paracyclophane
111870-61-2 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 367.6±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 59.0±0.8 kJ/mol
Flash Point: 170.1±19.0 °C
Index of Refraction: 1.620
Molar Refractivity: 75.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8222.15
ACD/KOC (pH 5.5): 22076.84
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8222.15
ACD/KOC (pH 7.4): 22076.84
Polar Surface Area: 0 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 213.5±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  0.01765
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.031E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -2.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8556
   Biowin2 (Non-Linear Model)     :   0.8827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3864  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2384  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1443
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3191
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6703
     BioHC Half-Life (days)     :  46.8085

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 8.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  7.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.00621 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5860 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.235 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.128E+005
      Log Koc:  5.328 

 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 = 3.911 (BCF = 8145)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.44  hours
    Half-Life from Model Lake :      274.4  hours   (11.43 days)

 Removal In Wastewater Treatment:
    Total removal:              92.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.28  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.237           12.3         1000       
   Water     4               900          1000       
   Soil      37.8            1.8e+003     1000       
   Sediment  57.9            8.1e+003     0          
     Persistence Time: 2.3e+003 hr

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