ChemSpider 2D Image | 2,2,4,4-Tetramethyl-3,3-bis(2-methyl-2-propanyl)pentane | C17H36

2,2,4,4-Tetramethyl-3,3-bis(2-methyl-2-propanyl)pentane

  • Molecular FormulaC17H36
  • Average mass240.468 Da
  • Monoisotopic mass240.281708 Da
  • ChemSpider ID14288112

More details:






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

2,2,4,4-Tetramethyl-3,3-bis(2-methyl-2-propanyl)pentan [German] [ACD/IUPAC Name]
2,2,4,4-Tetramethyl-3,3-bis(2-methyl-2-propanyl)pentane [ACD/IUPAC Name]
2,2,4,4-Tétraméthyl-3,3-bis(2-méthyl-2-propanyl)pentane [French] [ACD/IUPAC Name]
Pentane, 3,3-bis(1,1-dimethylethyl)-2,2,4,4-tetramethyl- [ACD/Index Name]
テトラ-tert-ブチルメタン [Japanese]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 332.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.3±0.8 kJ/mol
Flash Point: 147.3±12.3 °C
Index of Refraction: 1.434
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.96
ACD/LogD (pH 5.5): 7.37
ACD/BCF (pH 5.5): 234285.94
ACD/KOC (pH 5.5): 242794.92
ACD/LogD (pH 7.4): 7.37
ACD/BCF (pH 7.4): 234285.94
ACD/KOC (pH 7.4): 242794.92
Polar Surface Area: 0 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 309.4±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) =  8.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.392  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0008759
       log Kow used: 8.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E+001  atm-m3/mole
   Group Method:   1.90E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.416E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.13  (KowWin est)
  Log Kaw used:  3.197  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2866
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6071  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7336  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3397
   Biowin6 (MITI Non-Linear Model):   0.1008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7899
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.6998
     BioHC Half-Life (days)     : 500.9142

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  48.3 Pa (0.362 mm Hg)
  Log Koa (Koawin est  ): 4.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E-008 
       Octanol/air (Koa) model:  2.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.25E-006 
       Mackay model           :  4.97E-006 
       Octanol/air (Koa) model:  1.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0074 E-12 cm3/molecule-sec
      Half-Life =     5.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.216E+004
      Log Koc:  4.345 

 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 = 3.256 (BCF = 1801)
       log Kow used: 8.13 (estimated)

 Volatilization from Water:
    Henry LC:  38.5 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.582  hours
    Half-Life from Model Lake :      147.3  hours   (6.137 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.05  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    65.18  percent
    Total to Air:               33.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.427           128          1000       
   Water     0.984           4.32e+003    1000       
   Soil      20.7            8.64e+003    1000       
   Sediment  77.8            3.89e+004    0          
     Persistence Time: 8.11e+003 hr




                    

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