ChemSpider 2D Image | 1,2,4-Tri-tert-butylbenzene | C18H30

1,2,4-Tri-tert-butylbenzene

  • Molecular FormulaC18H30
  • Average mass246.431 Da
  • Monoisotopic mass246.234756 Da
  • ChemSpider ID14359

More details:

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

1,2,4-Tris-(1,1-dimethylethyl)benzene
1,2,4-TRIS(1,1-DIMETHYLETHYL)BENZENE
1,2,4-Tris(2-methyl-2-propanyl)benzene [ACD/IUPAC Name]
1,2,4-Tris(2-méthyl-2-propanyl)benzène [French] [ACD/IUPAC Name]
1,2,4-Tris(2-methyl-2-propanyl)benzol [German] [ACD/IUPAC Name]
1,2,4-Tri-tert-butylbenzene
Benzene, 1,2,4-tris(1,1-dimethylethyl)- [ACD/Index Name]
1,3,5-Tri-tert-butylbenzene
1459-11-6 [RN]
BENZENE,1,2,4-TRIS(1,1-DIMETHYLETHYL)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 291.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.0±0.8 kJ/mol
Flash Point: 119.8±7.3 °C
Index of Refraction: 1.474
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 57686.99
ACD/KOC (pH 5.5): 89035.07
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 57686.99
ACD/KOC (pH 7.4): 89035.07
Polar Surface Area: 0 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 289.5±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) =  7.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00227  (Modified Grain method)
    Subcooled liquid VP: 0.00529 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):  0.006302
       log Kow used: 7.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-002  atm-m3/mole
   Group Method:   5.60E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.72  (KowWin est)
  Log Kaw used:  0.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0784
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0182  (months      )
   Biowin4 (Primary Survey Model) :   3.0319  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2102
   Biowin6 (MITI Non-Linear Model):   0.0543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1690
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6835
     BioHC Half-Life (days)     :  48.2453

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.705 Pa (0.00529 mm Hg)
  Log Koa (Koawin est  ): 7.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E-006 
       Octanol/air (Koa) model:  3.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000154 
       Mackay model           :  0.00034 
       Octanol/air (Koa) model:  0.000272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8593 E-12 cm3/molecule-sec
      Half-Life =     0.832 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.138E+004
      Log Koc:  4.788 

 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 = 3.822 (BCF = 6630)
       log Kow used: 7.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.056 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.618  hours
    Half-Life from Model Lake :      149.3  hours   (6.22 days)

 Removal In Wastewater Treatment:
    Total removal:              94.12  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.164           20           1000       
   Water     1.42            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.4            1.3e+004     0          
     Persistence Time: 4.61e+003 hr

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