ChemSpider 2D Image | {[4-(Diphenylmethylene)-1,5-cyclohexadien-1-yl](diphenyl)methyl}benzene | C38H30

{[4-(Diphenylmethylene)-1,5-cyclohexadien-1-yl](diphenyl)methyl}benzene

  • Molecular FormulaC38H30
  • Average mass486.645 Da
  • Monoisotopic mass486.234741 Da
  • ChemSpider ID4931986

More details:

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

{[4-(Diphenylmethylen)-1,5-cyclohexadien-1-yl](diphenyl)methyl}benzol [German] [ACD/IUPAC Name]
{[4-(Diphenylmethylene)-1,5-cyclohexadien-1-yl](diphenyl)methyl}benzene [ACD/IUPAC Name]
{[4-(Diphénylméthylène)-1,5-cyclohexadién-1-yl](diphényl)méthyl}benzène [French] [ACD/IUPAC Name]
Benzene, 1,1',1'',1''',1''''-(1,5-cyclohexadien-1-yl-4-ylidenedimethanetetrayl)pentakis- [ACD/Index Name]
3-triphenylmethyl-6-diphenylmethylidene-1,4-cyclohexadiene
Ethane, hexaphenyl-
Hexaphenylethane [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 648.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 92.1±0.8 kJ/mol
Flash Point: 349.9±25.6 °C
Index of Refraction: 1.655
Molar Refractivity: 158.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 11.25
ACD/LogD (pH 5.5): 9.90
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5799875.50
ACD/LogD (pH 7.4): 9.90
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5799875.50
Polar Surface Area: 0 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 430.6±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) =  10.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-014  (Modified Grain method)
    Subcooled liquid VP: 3.31E-011 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):  5.303e-007
       log Kow used: 10.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8666e-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 :   1.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.201E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.79  (KowWin est)
  Log Kaw used:  -5.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9724
   Biowin2 (Non-Linear Model)     :   0.9668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0216  (months      )
   Biowin4 (Primary Survey Model) :   3.0166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4243
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1336
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8630
     BioHC Half-Life (days)     :  72.9394

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.41E-009 Pa (3.31E-011 mm Hg)
  Log Koa (Koawin est  ): 16.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  680 
       Octanol/air (Koa) model:  2.79E+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 = 272.4876 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.262 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   169.064987 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.761 Min
   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    :  1E+010
      Log Koc:  10.657

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9713  hours   (404.7 days)
    Half-Life from Model Lake : 1.062E+005  hours   (4423 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.00141         0.139        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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