ChemSpider 2D Image | 2,3-DIPHENYL-1,3-BUTADIENE | C16H14

2,3-DIPHENYL-1,3-BUTADIENE

  • Molecular FormulaC16H14
  • Average mass206.282 Da
  • Monoisotopic mass206.109543 Da
  • ChemSpider ID3342098

More details:

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

1,1'-(1,3-Butadien-2,3-diyl)dibenzol [German] [ACD/IUPAC Name]
1,1'-(1,3-Butadiene-2,3-diyl)dibenzene [ACD/IUPAC Name]
1,1'-(1,3-Butadiène-2,3-diyl)dibenzène [French] [ACD/IUPAC Name]
2,3-DIPHENYL-1,3-BUTADIENE
2,3-diphenylbuta-1,3-diene
2548-47-2 [RN]
Benzene, 1,1'-[1,2-bis(methylene)-1,2-ethanediyl]bis- [ACD/Index Name]
(1-methylene-2-phenylprop-2-enyl)benzene
(3-phenylbuta-1,3-dien-2-yl)benzene
1,1'-[1,2-bis(methylene)-1,2-ethanediyl]bis-Benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

42823_FLUKA [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: 286.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.4±0.8 kJ/mol
Flash Point: 127.4±9.7 °C
Index of Refraction: 1.581
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4159.44
ACD/KOC (pH 5.5): 13554.96
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4159.44
ACD/KOC (pH 7.4): 13554.96
Polar Surface Area: 0 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 208.9±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00138  (Modified Grain method)
    Subcooled liquid VP: 0.00153 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):  0.7238
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27427 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.175E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -2.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.755
      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):  0.204 Pa (0.00153 mm Hg)
  Log Koa (Koawin est  ): 7.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-005 
       Octanol/air (Koa) model:  1.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000531 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.00112 

 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): 0.000853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.812E+004
      Log Koc:  4.764 

 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 = 3.582 (BCF = 3819)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000156 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.856  hours
    Half-Life from Model Lake :      195.2  hours   (8.134 days)

 Removal In Wastewater Treatment:
    Total removal:              89.09  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.93  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0172          0.208        1000       
   Water     10.8            360          1000       
   Soil      50.9            720          1000       
   Sediment  38.3            3.24e+003    0          
     Persistence Time: 680 hr

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