ChemSpider 2D Image | 1,2,3,4-Tetrakis(1,1-dimethylethyl)-1,3-cyclobutadiene | C20H36

1,2,3,4-Tetrakis(1,1-dimethylethyl)-1,3-cyclobutadiene

  • Molecular FormulaC20H36
  • Average mass276.500 Da
  • Monoisotopic mass276.281708 Da
  • ChemSpider ID127201

More details:

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

1,2,3,4-Tetrakis(1,1-dimethylethyl)-1,3-cyclobutadiene
1,2,3,4-Tetrakis(2-methyl-2-propanyl)-1,3-cyclobutadien [German] [ACD/IUPAC Name]
1,2,3,4-Tetrakis(2-methyl-2-propanyl)-1,3-cyclobutadiene [ACD/IUPAC Name]
1,2,3,4-Tétrakis(2-méthyl-2-propanyl)-1,3-cyclobutadiène [French] [ACD/IUPAC Name]
1,3-Cyclobutadiene, 1,2,3,4-tetrakis(1,1-dimethylethyl)- [ACD/Index Name]
66809-05-0 [RN]
1,3-Cyclobutadiene,1,2,3,4-tetrakis(1,1-dimethylethyl)-
1,3-Cyclobutadiene,1,2,3,4-tetrakis(t-butyl)
1,3-Cyclobutadiene,1,2,3,4-tetrakis(t-butyl)-
1,3-CYCLOBUTADIENE,1,2,3,4-TETRAKIS(TERT-BUTYL)

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

Density: 0.9±0.1 g/cm3
Boiling Point: 322.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.2±0.8 kJ/mol
Flash Point: 147.4±13.6 °C
Index of Refraction: 1.487
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.55
ACD/LogD (pH 5.5): 7.98
ACD/BCF (pH 5.5): 678661.38
ACD/KOC (pH 5.5): 519837.41
ACD/LogD (pH 7.4): 7.98
ACD/BCF (pH 7.4): 678661.38
ACD/KOC (pH 7.4): 519837.41
Polar Surface Area: 0 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 314.5±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) =  9.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00258  (Modified Grain method)
    Subcooled liquid VP: 0.00779 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):  4.56e-005
       log Kow used: 9.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.40  (KowWin est)
  Log Kaw used:  2.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1198
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7396  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8350  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1649
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4557
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0253
     BioHC Half-Life (days)     : 105.9868

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.04 Pa (0.00779 mm Hg)
  Log Koa (Koawin est  ): 6.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E-006 
       Octanol/air (Koa) model:  2.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000104 
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  0.000171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.8824 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.37E+005
      Log Koc:  5.137 

 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 = 1.520 (BCF = 33.12)
       log Kow used: 9.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.05 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.697  hours
    Half-Life from Model Lake :      157.9  hours   (6.581 days)

 Removal In Wastewater Treatment:
    Total removal:              94.33  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.60  percent
    Total to Air:                1.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00446         0.978        1000       
   Water     0.756           4.32e+003    1000       
   Soil      38.8            8.64e+003    1000       
   Sediment  60.4            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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