ChemSpider 2D Image | 1-(2,2-Diphenylvinyl)-2-vinylbenzene | C22H18

1-(2,2-Diphenylvinyl)-2-vinylbenzene

  • Molecular FormulaC22H18
  • Average mass282.378 Da
  • Monoisotopic mass282.140839 Da
  • ChemSpider ID1376593

More details:

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

1-(2,2-Diphenylvinyl)-2-vinylbenzene [ACD/IUPAC Name]
1-(2,2-Diphénylvinyl)-2-vinylbenzène [French] [ACD/IUPAC Name]
1-(2,2-Diphenylvinyl)-2-vinylbenzol [German] [ACD/IUPAC Name]
Benzene, 1-(2,2-diphenylethenyl)-2-ethenyl- [ACD/Index Name]
1-(2,2-diphenylethenyl)-2-ethenylbenzene
72291-94-2 [RN]
AC1LWSX2
AGN-PC-0K8Q3M
MCULE-3953902030
MolPort-002-798-954

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

AB-131/42301506 [DBID]
ZINC02077615 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 399.9±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±0.8 kJ/mol
    Flash Point: 191.6±19.2 °C
    Index of Refraction: 1.658
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.48
    ACD/LogD (pH 5.5): 6.38
    ACD/BCF (pH 5.5): 41332.12
    ACD/KOC (pH 5.5): 70132.85
    ACD/LogD (pH 7.4): 6.38
    ACD/BCF (pH 7.4): 41332.12
    ACD/KOC (pH 7.4): 70132.85
    Polar Surface Area: 0 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 265.0±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-007  (Modified Grain method)
    Subcooled liquid VP: 7.97E-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):  0.05441
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0069307 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.101E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -3.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8693
   Biowin2 (Non-Linear Model)     :   0.9307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0118
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3577
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7992
     BioHC Half-Life (days)     :   6.2974

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00106 Pa (7.97E-006 mm Hg)
  Log Koa (Koawin est  ): 10.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00282 
       Octanol/air (Koa) model:  0.00519 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0925 
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  0.293 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.5898 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.082 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   304.500000 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.420 Min
   Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.566E+006
      Log Koc:  6.409 

 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 = 4.219 (BCF = 1.655e+004)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      348.1  hours   (14.51 days)
    Half-Life from Model Lake :       3939  hours   (164.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       0.00151         0.0867       1000       
   Water     2.88            900          1000       
   Soil      31.3            1.8e+003     1000       
   Sediment  65.8            8.1e+003     0          
     Persistence Time: 2.76e+003 hr

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