ChemSpider 2D Image | 1,1',1'',1'''-Methanetetrayltetrakis(4-ethynylbenzene) | C33H20

1,1',1'',1'''-Methanetetrayltetrakis(4-ethynylbenzene)

  • Molecular FormulaC33H20
  • Average mass416.512 Da
  • Monoisotopic mass416.156494 Da
  • ChemSpider ID19907024

More details:

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

1,1',1'',1'''-Methanetetrayltetrakis(4-ethynylbenzene) [ACD/IUPAC Name]
1,1',1'',1'''-Méthanetétrayltétrakis(4-éthynylbenzène) [French] [ACD/IUPAC Name]
1,1',1'',1'''-Methantetrayltetrakis(4-ethinylbenzol) [German] [ACD/IUPAC Name]
Benzene, 1,1',1'',1'''-methanetetrayltetrakis[4-ethynyl- [ACD/Index Name]
[177991-01-4] [RN]
177991-01-4 [RN]
1-ethynyl-4-[tris(4-ethynylphenyl)methyl]benzene
98%
MFCD24873189
tetra(4-acetylenylphenyl)methane
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 537.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±0.8 kJ/mol
    Flash Point: 280.8±24.2 °C
    Index of Refraction: 1.682
    Molar Refractivity: 133.8±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 8.04
    ACD/LogD (pH 5.5): 7.53
    ACD/BCF (pH 5.5): 309711.09
    ACD/KOC (pH 5.5): 296483.56
    ACD/LogD (pH 7.4): 7.53
    ACD/BCF (pH 7.4): 309711.09
    ACD/KOC (pH 7.4): 296483.56
    Polar Surface Area: 0 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 62.3±5.0 dyne/cm
    Molar Volume: 353.3±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) =  8.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-012  (Modified Grain method)
    Subcooled liquid VP: 1.63E-009 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):  0.0002901
       log Kow used: 8.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1653e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.10  (KowWin est)
  Log Kaw used:  -6.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3653
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0666  (months      )
   Biowin4 (Primary Survey Model) :   3.0934  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3279
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0250
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5004
     BioHC Half-Life (days)     :  31.6488

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.17E-007 Pa (1.63E-009 mm Hg)
  Log Koa (Koawin est  ): 14.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.8 
       Octanol/air (Koa) model:  104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9888 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.470 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.144000 E-17 cm3/molecule-sec
      Half-Life =     7.958 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.62E+009
      Log Koc:  9.210 

 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 = 3.298 (BCF = 1984)
       log Kow used: 8.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.641E+005  hours   (6839 days)
    Half-Life from Model Lake : 1.791E+006  hours   (7.462E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0464          6.7          1000       
   Water     1.34            1.44e+003    1000       
   Soil      33              2.88e+003    1000       
   Sediment  65.6            1.3e+004     0          
     Persistence Time: 5e+003 hr

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