ChemSpider 2D Image | Tri-t-butylmethane | C13H28

Tri-t-butylmethane

  • Molecular FormulaC13H28
  • Average mass184.361 Da
  • Monoisotopic mass184.219101 Da
  • ChemSpider ID125286

More details:

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

2,2,4,4-Tetramethyl-3-(2-methyl-2-propanyl)pentan [German] [ACD/IUPAC Name]
2,2,4,4-Tetramethyl-3-(2-methyl-2-propanyl)pentane [ACD/IUPAC Name]
2,2,4,4-Tétraméthyl-3-(2-méthyl-2-propanyl)pentane [French] [ACD/IUPAC Name]
3-tert-Butyl-2,2,4,4-tetramethylpentane
Pentane, 3-(1,1-dimethylethyl)-2,2,4,4-tetramethyl- [ACD/Index Name]
Tri-t-butylmethane
3-(1,1-Dimethylethyl)-2,2,4,4-tetramethylpentane
35660-96-9 [RN]
PENTANE,3-(1,1-DIMETHYLETHYL)-2,2,4,4-TETRAMETHYL-

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

Density: 0.8±0.1 g/cm3
Boiling Point: 224.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.2±0.8 kJ/mol
Flash Point: 85.2±11.7 °C
Index of Refraction: 1.424
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13724.62
ACD/KOC (pH 5.5): 31857.42
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13724.62
ACD/KOC (pH 7.4): 31857.42
Polar Surface Area: 0 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 22.7±3.0 dyne/cm
Molar Volume: 243.6±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.06111
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.072711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E+001  atm-m3/mole
   Group Method:   3.97E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.902E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  2.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1080
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1554  (months      )
   Biowin4 (Primary Survey Model) :   3.1214  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3195
   Biowin6 (MITI Non-Linear Model):   0.1788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0486
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9324
     BioHC Half-Life (days)     :  85.5777

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  587 Pa (4.4 mm Hg)
  Log Koa (Koawin est  ): 3.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E-009 
       Octanol/air (Koa) model:  1.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.85E-007 
       Mackay model           :  4.09E-007 
       Octanol/air (Koa) model:  8.09E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1156 E-12 cm3/molecule-sec
      Half-Life =     2.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.97E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2997
      Log Koc:  3.477 

 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 = 4.166 (BCF = 1.464e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  12.4 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.386  hours
    Half-Life from Model Lake :        129  hours   (5.374 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.94  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    59.49  percent
    Total to Air:               40.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.3             50.2         1000       
   Water     3.14            1.44e+003    1000       
   Soil      5.42            2.88e+003    1000       
   Sediment  90.1            1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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