ChemSpider 2D Image | 3,7,11,15-Tetramethyl-3-hexadecanol | C20H42O

3,7,11,15-Tetramethyl-3-hexadecanol

  • Molecular FormulaC20H42O
  • Average mass298.547 Da
  • Monoisotopic mass298.323578 Da
  • ChemSpider ID2287728

More details:






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

288-573-5 [EINECS]
3,7,11,15-Tetramethyl-3-hexadecanol [ACD/IUPAC Name]
3,7,11,15-Tetramethyl-3-hexadecanol [German] [ACD/IUPAC Name]
3,7,11,15-Tétraméthyl-3-hexadécanol [French] [ACD/IUPAC Name]
3,7,11,15-Tetramethylhexadecan-3-ol
3-Hexadecanol, 3,7,11,15-tetramethyl- [ACD/Index Name]
85761-30-4 [RN]
  • Gas Chromatography
    • Retention Index (Kovats):

      1974 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.26 mm; Column length: 50 m; Column type: Capillary; Start T: 170 C; CAS no: 85761304; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gribanova, S.V.; Kharitonov, Yu.Ya.; Dzhabarov, D.N.; Rudenko, B.A.; Yanotovskii, M.T., Gas-chromatographic identification of impurities in intermediate products of the synthesis of vitamin E based on the additive scheme of calculation of retention indices, Zh. Anal. Khim., 45(5), 1990, 1009-1016.) NIST Spectra nist ri
      2190 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 170 C; CAS no: 85761304; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Gribanova, S.V.; Kharitonov, Yu.Ya.; Dzhabarov, D.N.; Rudenko, B.A.; Yanotovskii, M.T., Investigation of the gas-chromatographic behaviour of intermediate products of vitamin E synthesis and their structural analogs on various stationary phases for the identification of impurities by their retention indices, Zh. Anal. Khim., 45(8), 1990, 1561-1567.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 335.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 67.0±6.0 kJ/mol
Flash Point: 149.6±9.1 °C
Index of Refraction: 1.450
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.46
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 313299.19
ACD/KOC (pH 5.5): 298938.03
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 313299.19
ACD/KOC (pH 7.4): 298938.03
Polar Surface Area: 20 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 357.4±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) =  8.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-006  (Modified Grain method)
    Subcooled liquid VP: 1.33E-005 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):  0.002898
       log Kow used: 8.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.007324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-004  atm-m3/mole
   Group Method:   4.55E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.574E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.37  (KowWin est)
  Log Kaw used:  -1.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4215
   Biowin2 (Non-Linear Model)     :   0.0495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3273  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2362
   Biowin6 (MITI Non-Linear Model):   0.1705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2132
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 9.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  0.00151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9686 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.978E+004
      Log Koc:  4.296 

 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 = 1.437 (BCF = 27.37)
       log Kow used: 8.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.000929 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.852  hours
    Half-Life from Model Lake :        176  hours   (7.333 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.119           8.86         1000       
   Water     1.9             900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.11e+003 hr




                    

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