ChemSpider 2D Image | 1,2,4,5-Tetra-tert-butylbenzene | C22H38

1,2,4,5-Tetra-tert-butylbenzene

  • Molecular FormulaC22H38
  • Average mass302.537 Da
  • Monoisotopic mass302.297363 Da
  • ChemSpider ID120396

More details:

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

1,2,4,5-Tetrakis(2-methyl-2-propanyl)benzene [ACD/IUPAC Name]
1,2,4,5-Tétrakis(2-méthyl-2-propanyl)benzène [French] [ACD/IUPAC Name]
1,2,4,5-Tetrakis(2-methyl-2-propanyl)benzol [German] [ACD/IUPAC Name]
1,2,4,5-Tetra-tert-butylbenzene
Benzene, 1,2,4,5-tetrakis(1,1-dimethylethyl)- [ACD/Index Name]
1,2,4,5-Tetrakis-(1,1-dimethylethyl)benzene
796-97-4 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 331.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.2±0.8 kJ/mol
Flash Point: 153.5±15.1 °C
Index of Refraction: 1.472
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.97
ACD/LogD (pH 5.5): 7.96
ACD/BCF (pH 5.5): 660613.94
ACD/KOC (pH 5.5): 509904.69
ACD/LogD (pH 7.4): 7.96
ACD/BCF (pH 7.4): 660613.94
ACD/KOC (pH 7.4): 509904.69
Polar Surface Area: 0 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 356.2±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) =  9.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000107  (Modified Grain method)
    Subcooled liquid VP: 0.000527 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):  7.069e-005
       log Kow used: 9.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00054176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-001  atm-m3/mole
   Group Method:   1.23E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.026E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.63  (KowWin est)
  Log Kaw used:  0.990  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1322
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6821  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7975  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1039
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6466
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0254
     BioHC Half-Life (days)     : 106.0189

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0703 Pa (0.000527 mm Hg)
  Log Koa (Koawin est  ): 8.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E-005 
       Octanol/air (Koa) model:  0.000107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00154 
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  0.0085 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6281 E-12 cm3/molecule-sec
      Half-Life =     0.684 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.472E+005
      Log Koc:  5.650 

 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 = 1.206 (BCF = 16.05)
       log Kow used: 9.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.123 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.783  hours
    Half-Life from Model Lake :      165.3  hours   (6.888 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0601          16.4         1000       
   Water     0.751           4.32e+003    1000       
   Soil      39.1            8.64e+003    1000       
   Sediment  60.1            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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