ChemSpider 2D Image | 3-tert-Butyl-2,2,4,4-tetramethyl-3-pentanol | C13H28O


  • Molecular FormulaC13H28O
  • Average mass200.361 Da
  • Monoisotopic mass200.214020 Da
  • ChemSpider ID125760

More details:

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

2,2,4,4-Tetramethyl-3-(2-methyl-2-propanyl)-3-pentanol [ACD/IUPAC Name]
2,2,4,4-Tetramethyl-3-(2-methyl-2-propanyl)-3-pentanol [German] [ACD/IUPAC Name]
2,2,4,4-Tétraméthyl-3-(2-méthyl-2-propanyl)-3-pentanol [French] [ACD/IUPAC Name]
3-Pentanol, 3-(1,1-dimethylethyl)-2,2,4,4-tetramethyl- [ACD/Index Name]
41902-42-5 [RN]
MFCD00204381 [MDL number]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 204.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.3±6.0 kJ/mol
Flash Point: 78.0±8.6 °C
Index of Refraction: 1.442
Molar Refractivity: 63.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 696.26
ACD/KOC (pH 5.5): 3770.99
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 696.26
ACD/KOC (pH 7.4): 3770.99
Polar Surface Area: 20 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 240.8±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0549  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.86
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-004  atm-m3/mole
   Group Method:   4.06E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -2.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0836
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9079  (months      )
   Biowin4 (Primary Survey Model) :   2.9449  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3902
   Biowin6 (MITI Non-Linear Model):   0.1842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2170
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.6 Pa (0.0495 mm Hg)
  Log Koa (Koawin est  ): 7.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-007 
       Octanol/air (Koa) model:  3.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-005 
       Mackay model           :  3.64E-005 
       Octanol/air (Koa) model:  0.000248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6455 E-12 cm3/molecule-sec
      Half-Life =     6.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    78.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.64E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.1
      Log Koc:  2.162 

 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 = 3.009 (BCF = 1020)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.000128 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.919  hours
    Half-Life from Model Lake :      205.1  hours   (8.545 days)

 Removal In Wastewater Treatment:
    Total removal:              71.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.79  percent
    Total to Air:                1.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.65            156          1000       
   Water     7.62            1.44e+003    1000       
   Soil      75.1            2.88e+003    1000       
   Sediment  15.6            1.3e+004     0          
     Persistence Time: 1.84e+003 hr


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