ChemSpider 2D Image | 1-[(1E,3E)-4-Phenyl-1,3-butadien-1-yl]-4-[(E)-2-phenylvinyl]benzene | C24H20

1-[(1E,3E)-4-Phenyl-1,3-butadien-1-yl]-4-[(E)-2-phenylvinyl]benzene

  • Molecular FormulaC24H20
  • Average mass308.416 Da
  • Monoisotopic mass308.156494 Da
  • ChemSpider ID4527467

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(1E,3E)-4-Phenyl-1,3-butadien-1-yl]-4-[(E)-2-phenylvinyl]benzene [ACD/IUPAC Name]
1-[(1E,3E)-4-Phényl-1,3-butadién-1-yl]-4-[(E)-2-phénylvinyl]benzène [French] [ACD/IUPAC Name]
1-[(1E,3E)-4-Phenyl-1,3-butadien-1-yl]-4-[(E)-2-phenylvinyl]benzol [German] [ACD/IUPAC Name]
Benzene, 1-[(1E,3E)-4-phenyl-1,3-butadien-1-yl]-4-[(E)-2-phenylethenyl]- [ACD/Index Name]
1-(4-Phenyl-trans-1,trans-3-butadienyl)-4-(trans-styryl)benzene
1-[(1E,3E)-4-Phenyl-1,3-butadienyl]-4-[(E)-2-phenylethenyl]benzene

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

Density: 1.1±0.1 g/cm3
Boiling Point: 507.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 74.9±0.8 kJ/mol
Flash Point: 257.7±21.4 °C
Index of Refraction: 1.710
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.24
ACD/LogD (pH 5.5): 6.64
ACD/BCF (pH 5.5): 64971.47
ACD/KOC (pH 5.5): 96945.56
ACD/LogD (pH 7.4): 6.64
ACD/BCF (pH 7.4): 64971.47
ACD/KOC (pH 7.4): 96945.56
Polar Surface Area: 0 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 282.5±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) =  7.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-008  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.002287
       log Kow used: 7.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00048848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-006  atm-m3/mole
   Group Method:   1.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.82  (KowWin est)
  Log Kaw used:  -3.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8569
   Biowin2 (Non-Linear Model)     :   0.9027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0532
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5047
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7859
     BioHC Half-Life (days)     :   6.1078

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000153 Pa (1.15E-006 mm Hg)
  Log Koa (Koawin est  ): 11.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.414 
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  0.898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7898 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 211.3898 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.630 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.607 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.240005 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   141.839996 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.213 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.194 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.918E+006
      Log Koc:  6.950 

 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 = 3.683 (BCF = 4820)
       log Kow used: 7.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5302  hours   (220.9 days)
    Half-Life from Model Lake : 5.799E+004  hours   (2416 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00281         0.182        1000       
   Water     1.94            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

Click to predict properties on the Chemicalize site


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