ChemSpider 2D Image | 1,1'-(1,2-Ethynediyl)bis[4-(2-methyl-2-propanyl)benzene] | C22H26

1,1'-(1,2-Ethynediyl)bis[4-(2-methyl-2-propanyl)benzene]

  • Molecular FormulaC22H26
  • Average mass290.442 Da
  • Monoisotopic mass290.203461 Da
  • ChemSpider ID9262697

More details:

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

1,1'-(1,2-Ethindiyl)bis[4-(2-methyl-2-propanyl)benzol] [German] [ACD/IUPAC Name]
1,1'-(1,2-Ethynediyl)bis[4-(2-methyl-2-propanyl)benzene] [ACD/IUPAC Name]
1,1'-(1,2-Éthynediyl)bis[4-(2-méthyl-2-propanyl)benzène] [French] [ACD/IUPAC Name]
Benzene, 1,1'-(1,2-ethynediyl)bis[4-(1,1-dimethylethyl)- [ACD/Index Name]
61440-86-6 [RN]
bis(4-tert-butylphenyl)acetylene
di-(4-t-butyl phenyl)acetylene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 389.2±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 61.4±0.8 kJ/mol
Flash Point: 187.1±19.0 °C
Index of Refraction: 1.558
Molar Refractivity: 95.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.16
ACD/LogD (pH 5.5): 7.28
ACD/BCF (pH 5.5): 202311.58
ACD/KOC (pH 5.5): 218587.52
ACD/LogD (pH 7.4): 7.28
ACD/BCF (pH 7.4): 202311.58
ACD/KOC (pH 7.4): 218587.52
Polar Surface Area: 0 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 296.9±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) =  7.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-006  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  0.002798
       log Kow used: 7.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016496 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]:  4.412E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.84  (KowWin est)
  Log Kaw used:  -1.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2414
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1331  (months      )
   Biowin4 (Primary Survey Model) :   3.1218  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0515
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0732
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4255
     BioHC Half-Life (days)     :  26.6409

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00529 Pa (3.97E-005 mm Hg)
  Log Koa (Koawin est  ): 9.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000567 
       Octanol/air (Koa) model:  0.00107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0201 
       Mackay model           :  0.0434 
       Octanol/air (Koa) model:  0.0788 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4981 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.950 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): 0.0317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.061E+006
      Log Koc:  6.026 

 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 = 3.655 (BCF = 4522)
       log Kow used: 7.84 (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:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0658          7.03         1000       
   Water     1.42            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

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