ChemSpider 2D Image | diphenylethylene | C14H12

diphenylethylene

  • Molecular FormulaC14H12
  • Average mass180.245 Da
  • Monoisotopic mass180.093903 Da
  • ChemSpider ID10287

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

1,1'-(1,1-Ethendiyl)dibenzol [German] [ACD/IUPAC Name]
1,1'-(1,1-Ethenediyl)dibenzene [ACD/IUPAC Name]
1,1'-(1,1-Éthènediyl)dibenzène [French] [ACD/IUPAC Name]
1,1-Diphenylethene
1,1-Diphenylethylene
1,1'-Ethene-1,1-diyldibenzene
1,1'-Ethenylidene bis-benzene
208-482-6 [EINECS]
530-48-3 [RN]
Benzene, 1,1'-ethenylidenebis- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BX0L5B6LLL [DBID]
42740_FLUKA [DBID]
AI3-06164 [DBID]
D206806_ALDRICH [DBID]
NSC 57645 [DBID]
NSC57645 [DBID]
UNII:BX0L5B6LLL [DBID]
UNII-BX0L5B6LLL [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1533 (estimated with error: 55) NIST Spectra mainlib_228747, replib_61224, replib_60915
    • Retention Index (Lee):

      296.62 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 2 min; CAS no: 530483; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 39(9), 1999, 1497-1512.) NIST Spectra nist ri
      289.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 2 min; CAS no: 530483; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 39(9), 1999, 1497-1512.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 277.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.5±0.8 kJ/mol
Flash Point: 120.4±9.7 °C
Index of Refraction: 1.577
Molar Refractivity: 60.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1881.59
ACD/KOC (pH 5.5): 7682.48
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1881.59
ACD/KOC (pH 7.4): 7682.48
Polar Surface Area: 0 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 181.8±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00628  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  8.2 deg C
    BP  (exp database):  277 deg C
    VP  (exp database):  1.31E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.92
       log Kow used: 3.86 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.6 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.286 mg/L
    Wat Sol (Exper. database match) =  6.60
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.335E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -2.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9179
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8449  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2705
   Biowin6 (MITI Non-Linear Model):   0.1947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1711
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7284
     BioHC Half-Life (days)     :   5.3508

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.75 Pa (0.0131 mm Hg)
  Log Koa (Koawin est  ): 6.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-006 
       Octanol/air (Koa) model:  3.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-005 
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  2.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0663 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.331 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 9.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.906E+004
      Log Koc:  4.280 

 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 = 2.270 (BCF = 186.1)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.000124 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.709  hours
    Half-Life from Model Lake :      196.7  hours   (8.195 days)

 Removal In Wastewater Treatment:
    Total removal:              28.01  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    23.26  percent
    Total to Air:                4.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.117           0.884        1000       
   Water     20.1            360          1000       
   Soil      77.9            720          1000       
   Sediment  1.9             3.24e+003    0          
     Persistence Time: 440 hr




                    

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