ChemSpider 2D Image | 1,1,4,4-tetraphenylbuta-1,3-diene | C28H22


  • Molecular FormulaC28H22
  • Average mass358.474 Da
  • Monoisotopic mass358.172150 Da
  • ChemSpider ID66678

More details:

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

1,1',1'',1'''-(1,3-Butadien-1,1,4,4-tetrayl)tetrabenzol [German] [ACD/IUPAC Name]
1,1',1'',1'''-(1,3-Butadiene-1,1,4,4-tetrayl)tetrabenzene [ACD/IUPAC Name]
1,1',1'',1'''-(1,3-Butadiène-1,1,4,4-tétrayl)tetrabenzène [French] [ACD/IUPAC Name]
1,3-Butadiene, 1,1,4,4-tetraphenyl-
1450-63-1 [RN]
215-914-7 [EINECS]

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

AB-016/30005011 [DBID]
BRN 1914229 [DBID]
NSC12572 [DBID]
ZINC01724607 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 556.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 80.6±0.8 kJ/mol
Flash Point: 289.0±24.2 °C
Index of Refraction: 1.636
Molar Refractivity: 119.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.95
ACD/LogD (pH 5.5): 7.95
ACD/BCF (pH 5.5): 653843.13
ACD/KOC (pH 5.5): 506158.00
ACD/LogD (pH 7.4): 7.95
ACD/BCF (pH 7.4): 653843.13
ACD/KOC (pH 7.4): 506158.00
Polar Surface Area: 0 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 332.2±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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    Subcooled liquid VP: 6.12E-008 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):  0.003794
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00041572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.629E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -4.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0892
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1776
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3468
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9804
     BioHC Half-Life (days)     :   9.5577

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.16E-006 Pa (6.12E-008 mm Hg)
  Log Koa (Koawin est  ): 12.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.368 
       Octanol/air (Koa) model:  0.311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.3326 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.807 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant = 16796.160156 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.098 Min
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.054E+008
      Log Koc:  8.023 

 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 = 4.515 (BCF = 3.277e+004)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3544  hours   (147.7 days)
    Half-Life from Model Lake : 3.882E+004  hours   (1617 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       2.59e-005       0.00163      1000       
   Water     2.06            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.04e+003 hr


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