ChemSpider 2D Image | (E,Z)-1,4-Diphenyl-1,3-butadiene | C16H14

(E,Z)-1,4-Diphenyl-1,3-butadiene

  • Molecular FormulaC16H14
  • Average mass206.282 Da
  • Monoisotopic mass206.109543 Da
  • ChemSpider ID1267740

  • Double-bond stereo - Double-bond stereo

More details:

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

(E,Z)-1,4-Diphenyl-1,3-butadiene
(1E,3Z)-1,4-diphenyl-1,3-butadiene
[(1E,3Z)-4-Phenyl-1,3-butadien-1-yl]benzene [ACD/IUPAC Name]
[(1E,3Z)-4-Phényl-1,3-butadién-1-yl]benzène [French] [ACD/IUPAC Name]
[(1E,3Z)-4-Phenyl-1,3-butadien-1-yl]benzol [German] [ACD/IUPAC Name]
1,4-Diphenyl-1,3-butadiene
1,4-DIPHENYL-1,3-BUTADIENE, (1E,3Z)-
1,4-Diphenylbutadiene, cis,cis-
5808-05-9 [RN]
Benzene, [(1E,3Z)-4-phenyl-1,3-butadien-1-yl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

629840Z2MG [DBID]
UNII:629840Z2MG [DBID]
UNII-629840Z2MG [DBID]
UNII-CTQ3U893LX [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 367.0±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.9±0.8 kJ/mol
Flash Point: 189.9±10.3 °C
Index of Refraction: 1.653
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 931.96
ACD/KOC (pH 5.5): 4646.18
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 931.96
ACD/KOC (pH 7.4): 4646.18
Polar Surface Area: 0 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 199.3±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-006  (Modified Grain method)
    MP  (exp database):  152 deg C
    BP  (exp database):  350 deg C
    Subcooled liquid VP: 0.000132 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):  1.23
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-004  atm-m3/mole
   Group Method:   2.13E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.479E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -2.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9055
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7873  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2054
   Biowin6 (MITI Non-Linear Model):   0.1077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0241
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7151
     BioHC Half-Life (days)     :   5.1897

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 7.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  7.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.0006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.6663 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.881 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.085E+004
      Log Koc:  4.850 

 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 = 3.374 (BCF = 2368)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      40.95  hours   (1.706 days)
    Half-Life from Model Lake :      567.1  hours   (23.63 days)

 Removal In Wastewater Treatment:
    Total removal:              85.02  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.18  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0165          0.208        1000       
   Water     14.6            360          1000       
   Soil      54.6            720          1000       
   Sediment  30.7            3.24e+003    0          
     Persistence Time: 634 hr

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