ChemSpider 2D Image | Tetraphenylethylene | C26H20

Tetraphenylethylene

  • Molecular FormulaC26H20
  • Average mass332.437 Da
  • Monoisotopic mass332.156494 Da
  • ChemSpider ID62645

More details:






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

1,1',1'',1'''-(1,1,2,2-Ethenetetrayl)tetrabenzene [ACD/IUPAC Name]
1,1',1'',1'''-(1,1,2,2-Éthènetétrayl)tetrabenzène [French] [ACD/IUPAC Name]
1,1',1'',1'''-(1,1,2,2-Ethentetrayl)tetrabenzol [German] [ACD/IUPAC Name]
1,1',1'',1'''-Ethen-1,1,2,2-tetrayltetrabenzol
1,1',1'',1'''-Ethene-1,1,2,2-tetrayltetrabenzene
Benzene, 1,1',1'',1'''- (1,2-ethenediylidene)tetrakis-
Benzene, 1,1',1'',1'''-(1,2-ethendiylidene)tetrakis-
Benzene, 1,1',1'',1'''-(1,2-ethenediylidene)tetrakis- [ACD/Index Name]
Ethylene, tetraphenyl-
tetraphenylethene
More...

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

88004_FLUKA [DBID]
AB-016/30005005 [DBID]
AI3-19250 [DBID]
NSC 40472 [DBID]
NSC 52243 [DBID]
NSC40472 [DBID]
NSC52243 [DBID]
T26204_ALDRICH [DBID]
ZINC06827744 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L00222
      IRRITANT Matrix Scientific 099503
      Irritant SynQuest 1900-1-26
  • Gas Chromatography
    • Retention Index (Kovats):

      2874 (estimated with error: 55) NIST Spectra mainlib_229745, replib_15441, replib_158074
      2478 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 632519; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2478 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 632519; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 420.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 64.8±0.8 kJ/mol
Flash Point: 206.2±21.4 °C
Index of Refraction: 1.637
Molar Refractivity: 109.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.41
ACD/LogD (pH 5.5): 7.31
ACD/BCF (pH 5.5): 212280.92
ACD/KOC (pH 5.5): 226244.50
ACD/LogD (pH 7.4): 7.31
ACD/BCF (pH 7.4): 212280.92
ACD/KOC (pH 7.4): 226244.50
Polar Surface Area: 0 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 305.5±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) =  6.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-008  (Modified Grain method)
    MP  (exp database):  225 deg C
    BP  (exp database):  420 deg C
    Subcooled liquid VP: 2.7E-006 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):  0.02461
       log Kow used: 6.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.448E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.45  (KowWin est)
  Log Kaw used:  -4.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1016
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1125
   Biowin6 (MITI Non-Linear Model):   0.0093
 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):  0.00036 Pa (2.7E-006 mm Hg)
  Log Koa (Koawin est  ): 11.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00833 
       Octanol/air (Koa) model:  0.0682 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.231 
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  0.845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.3326 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  3628.799805 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.455 Min
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.161E+007
      Log Koc:  7.500 

 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 = 4.265 (BCF = 1.84e+004)
       log Kow used: 6.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4306  hours   (179.4 days)
    Half-Life from Model Lake : 4.713E+004  hours   (1964 days)

 Removal In Wastewater Treatment:
    Total removal:              93.36  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.59  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       0.00013         0.00755      1000       
   Water     2.76            900          1000       
   Soil      30.9            1.8e+003     1000       
   Sediment  66.3            8.1e+003     0          
     Persistence Time: 2.8e+003 hr




                    

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