ChemSpider 2D Image | [6-Phenyl-3,4-bis(phenylethynyl)-3-hexene-1,5-diyn-1-yl]benzene | C34H20

[6-Phenyl-3,4-bis(phenylethynyl)-3-hexene-1,5-diyn-1-yl]benzene

  • Molecular FormulaC34H20
  • Average mass428.523 Da
  • Monoisotopic mass428.156494 Da
  • ChemSpider ID9662004

More details:

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

[6-Phenyl-3,4-bis(phenylethinyl)-3-hexen-1,5-diin-1-yl]benzol [German] [ACD/IUPAC Name]
[6-Phenyl-3,4-bis(phenylethynyl)-3-hexene-1,5-diyn-1-yl]benzene [ACD/IUPAC Name]
[6-Phényl-3,4-bis(phényléthynyl)-3-hexène-1,5-diyn-1-yl]benzène [French] [ACD/IUPAC Name]
Benzene, [6-phenyl-3,4-bis(2-phenylethynyl)-3-hexene-1,5-diyn-1-yl]- [ACD/Index Name]
[6-phenyl-3,4-bis(2-phenylethynyl)hex-3-en-1,5-diyn-1-yl]benzene
17531-26-9 [RN]
tetrakis(phenylethynyl)ethene

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

Density: 1.2±0.1 g/cm3
Boiling Point: 554.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 80.5±0.8 kJ/mol
Flash Point: 291.9±24.2 °C
Index of Refraction: 1.704
Molar Refractivity: 138.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 12.48
ACD/LogD (pH 5.5): 9.44
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3268119.75
ACD/LogD (pH 7.4): 9.44
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3268119.75
Polar Surface Area: 0 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 65.1±5.0 dyne/cm
Molar Volume: 357.4±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) =  9.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-013  (Modified Grain method)
    Subcooled liquid VP: 1.72E-010 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):  3.313e-005
       log Kow used: 9.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0268e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.718E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.12  (KowWin est)
  Log Kaw used:  -6.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0559
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2490  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3984
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1998
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9936
     BioHC Half-Life (days)     :   9.8543

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.29E-008 Pa (1.72E-010 mm Hg)
  Log Koa (Koawin est  ): 15.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  131 
       Octanol/air (Koa) model:  2.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 410.0510 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.781 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.319000 E-17 cm3/molecule-sec
      Half-Life =     3.592 Days (at 7E11 mol/cm3)
      Half-Life =     86.219 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.898E+009
      Log Koc:  9.591 

 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 = 1.906 (BCF = 80.62)
       log Kow used: 9.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.473E+005  hours   (1.447E+004 days)
    Half-Life from Model Lake : 3.789E+006  hours   (1.579E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00925         0.621        1000       
   Water     1.89            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.12e+003 hr

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