ChemSpider 2D Image | 1,1,2,2-Tetra-t-butylethane | C18H38

1,1,2,2-Tetra-t-butylethane

  • Molecular FormulaC18H38
  • Average mass254.494 Da
  • Monoisotopic mass254.297348 Da
  • ChemSpider ID126980

More details:

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

1,1,2,2-Tetra-t-butylethane
2,2,5,5-Tetramethyl-3,4-bis(2-methyl-2-propanyl)hexan [German] [ACD/IUPAC Name]
2,2,5,5-Tetramethyl-3,4-bis(2-methyl-2-propanyl)hexane [ACD/IUPAC Name]
2,2,5,5-Tétraméthyl-3,4-bis(2-méthyl-2-propanyl)hexane [French] [ACD/IUPAC Name]
3,4-Ditert-butyl-2,2,5,5-tetramethylhexane
Hexane, 3,4-bis(1,1-dimethylethyl)-2,2,5,5-tetramethyl- [ACD/Index Name]
62850-21-9 [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: 289.8±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.8±0.8 kJ/mol
Flash Point: 130.3±11.7 °C
Index of Refraction: 1.435
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.49
ACD/LogD (pH 5.5): 7.80
ACD/BCF (pH 5.5): 502683.81
ACD/KOC (pH 5.5): 419332.56
ACD/LogD (pH 7.4): 7.80
ACD/BCF (pH 7.4): 502683.81
ACD/KOC (pH 7.4): 419332.56
Polar Surface Area: 0 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 24.1±3.0 dyne/cm
Molar Volume: 326.6±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) =  8.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.187  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0002994
       log Kow used: 8.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00085491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E+001  atm-m3/mole
   Group Method:   3.22E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.092E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.59  (KowWin est)
  Log Kaw used:  3.321  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1093
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7883  (months      )
   Biowin4 (Primary Survey Model) :   2.8668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1290
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7874
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.6072
     BioHC Half-Life (days)     : 404.7778

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  23.3 Pa (0.175 mm Hg)
  Log Koa (Koawin est  ): 5.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  4.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-006 
       Mackay model           :  1.03E-005 
       Octanol/air (Koa) model:  3.65E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2275 E-12 cm3/molecule-sec
      Half-Life =     1.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.46E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.027E+004
      Log Koc:  4.605 

 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 = 2.632 (BCF = 428.5)
       log Kow used: 8.59 (estimated)

 Volatilization from Water:
    Henry LC:  51.2 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.628  hours
    Half-Life from Model Lake :      151.5  hours   (6.314 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.27  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    69.58  percent
    Total to Air:               28.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.256           27.8         1000       
   Water     1.48            1.44e+003    1000       
   Soil      25.6            2.88e+003    1000       
   Sediment  72.7            1.3e+004     0          
     Persistence Time: 4.42e+003 hr

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