ChemSpider 2D Image | 1,1'-(2,2-Diphenyl-1,1-ethenediyl)bis(4-methoxybenzene) | C28H24O2

1,1'-(2,2-Diphenyl-1,1-ethenediyl)bis(4-methoxybenzene)

  • Molecular FormulaC28H24O2
  • Average mass392.489 Da
  • Monoisotopic mass392.177643 Da
  • ChemSpider ID10156649

More details:

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

1,1'-(2,2-Diphenyl-1,1-ethendiyl)bis(4-methoxybenzol) [German] [ACD/IUPAC Name]
1,1'-(2,2-Diphenyl-1,1-ethenediyl)bis(4-methoxybenzene) [ACD/IUPAC Name]
1,1'-(2,2-Diphényl-1,1-éthènediyl)bis(4-méthoxybenzène) [French] [ACD/IUPAC Name]
Benzene, 1,1'-(2,2-diphenylethenylidene)bis[4-methoxy- [ACD/Index Name]
1,1-(4,4'-dimethoxydiphenyl)-2,2'-diphenylethylene
68161-05-7 [RN]
BENZENE, 1,1'-(DIPHENYLETHENYLIDENE)BIS[4-METHOXY-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 500.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 171.5±28.3 °C
Index of Refraction: 1.613
Molar Refractivity: 123.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.30
ACD/LogD (pH 5.5): 7.12
ACD/BCF (pH 5.5): 152800.06
ACD/KOC (pH 5.5): 178802.16
ACD/LogD (pH 7.4): 7.12
ACD/BCF (pH 7.4): 152800.06
ACD/KOC (pH 7.4): 178802.16
Polar Surface Area: 18 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 353.5±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-010  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.007724
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00054025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.738E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -7.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0807
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0837
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2484
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.48E-006 Pa (1.86E-008 mm Hg)
  Log Koa (Koawin est  ): 14.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21 
       Octanol/air (Koa) model:  28.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.7598 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 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): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.602E+007
      Log Koc:  7.205 

 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 = 4.389 (BCF = 2.451e+004)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.336E+006  hours   (5.568E+004 days)
    Half-Life from Model Lake : 1.458E+007  hours   (6.074E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       0.000126        0.00754      1000       
   Water     2.51            900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  67.5            8.1e+003     0          
     Persistence Time: 2.88e+003 hr

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