ChemSpider 2D Image | 1,1'-Ethyne-1,2-diylbis(4-butylbenzene) | C22H26

1,1'-Ethyne-1,2-diylbis(4-butylbenzene)

  • Molecular FormulaC22H26
  • Average mass290.442 Da
  • Monoisotopic mass290.203461 Da
  • ChemSpider ID13672731

More details:

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

1,1'-(1,2-Ethindiyl)bis(4-butylbenzol) [German] [ACD/IUPAC Name]
1,1'-(1,2-Ethynediyl)bis(4-butylbenzene) [ACD/IUPAC Name]
1,1'-(1,2-Éthynediyl)bis(4-butylbenzène) [French] [ACD/IUPAC Name]
1,1'-(1,2-ethynediyl)bis[4-butylbenzene]
1,1'-Ethyne-1,2-diylbis(4-butylbenzene)
1-Butyl-4-[2-(4-butylphenyl)-1-ethynyl]benzene
4R D1UU1R D4 [WLN]
80221-11-0 [RN]
Benzene, 1,1'-(1,2-ethynediyl)bis[4-butyl- [ACD/Index Name]
1,1'-(Ethyne-1,2-diyl)bis(4-butylbenzene)
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar H27776

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

Density: 1.0±0.1 g/cm3
Boiling Point: 411.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 63.8±0.8 kJ/mol
Flash Point: 200.5±19.8 °C
Index of Refraction: 1.560
Molar Refractivity: 95.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.89
ACD/LogD (pH 5.5): 7.39
ACD/BCF (pH 5.5): 245579.72
ACD/KOC (pH 5.5): 251116.17
ACD/LogD (pH 7.4): 7.39
ACD/BCF (pH 7.4): 245579.72
ACD/KOC (pH 7.4): 251116.17
Polar Surface Area: 0 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 41.6±5.0 dyne/cm
Molar Volume: 296.1±5.0 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) =  8.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.001807
       log Kow used: 8.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.241E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.06  (KowWin est)
  Log Kaw used:  -1.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9355
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0043  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8298  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0009
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8616
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0845
     BioHC Half-Life (days)     :  12.1470

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 9.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.00177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8250 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.223 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.36E+006
      Log Koc:  6.373 

 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 = 3.351 (BCF = 2244)
       log Kow used: 8.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000389 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.304  hours
    Half-Life from Model Lake :      189.9  hours   (7.911 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.205           5.85         1000       
   Water     3.76            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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