ChemSpider 2D Image | 1,1'-(2-Ethyl-1-butene-1,1-diyl)bis(4-methylbenzene) | C20H24

1,1'-(2-Ethyl-1-butene-1,1-diyl)bis(4-methylbenzene)

  • Molecular FormulaC20H24
  • Average mass264.405 Da
  • Monoisotopic mass264.187805 Da
  • ChemSpider ID214767

More details:

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

1,1'-(2-Ethyl-1-buten-1,1-diyl)bis(4-methylbenzol) [German] [ACD/IUPAC Name]
1,1'-(2-Ethyl-1-butene-1,1-diyl)bis(4-methylbenzene) [ACD/IUPAC Name]
1,1'-(2-Éthyl-1-butène-1,1-diyl)bis(4-méthylbenzène) [French] [ACD/IUPAC Name]
Benzene, 1,1'-(2-ethyl-1-buten-1-ylidene)bis[4-methyl- [ACD/Index Name]

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

NSC57538 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 366.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.8±0.8 kJ/mol
Flash Point: 189.2±13.1 °C
Index of Refraction: 1.548
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.92
ACD/LogD (pH 5.5): 6.78
ACD/BCF (pH 5.5): 83151.46
ACD/KOC (pH 5.5): 115670.45
ACD/LogD (pH 7.4): 6.78
ACD/BCF (pH 7.4): 83151.46
ACD/KOC (pH 7.4): 115670.45
Polar Surface Area: 0 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 278.7±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-005  (Modified Grain method)
    Subcooled liquid VP: 7.34E-005 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):  0.02549
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.266E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -1.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7310
   Biowin2 (Non-Linear Model)     :   0.6007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4652  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1738
   Biowin6 (MITI Non-Linear Model):   0.0670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7781
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6706
     BioHC Half-Life (days)     :   4.6838

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00979 Pa (7.34E-005 mm Hg)
  Log Koa (Koawin est  ): 8.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  7.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  0.00568 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.0458 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.052 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.692E+005
      Log Koc:  5.755 

 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 = 4.608 (BCF = 4.054e+004)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.000652 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.119  hours
    Half-Life from Model Lake :      170.4  hours   (7.099 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.95  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000453        0.0255       1000       
   Water     2.19            900          1000       
   Soil      30.3            1.8e+003     1000       
   Sediment  67.6            8.1e+003     0          
     Persistence Time: 2.86e+003 hr

Click to predict properties on the Chemicalize site


Advertisement