ChemSpider 2D Image | 3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL | C20H42O

3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL

  • Molecular FormulaC20H42O
  • Average mass298.547 Da
  • Monoisotopic mass298.323578 Da
  • ChemSpider ID392512
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3S,7S,11S)-3,7,11,15-Tetramethyl-1-hexadecanol [ACD/IUPAC Name]
(3S,7S,11S)-3,7,11,15-Tetramethyl-1-hexadecanol [German] [ACD/IUPAC Name]
(3S,7S,11S)-3,7,11,15-Tétraméthyl-1-hexadécanol [French] [ACD/IUPAC Name]
1-Hexadecanol, 3,7,11,15-tetramethyl-, (3S,7S,11S)- [ACD/Index Name]
3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL
(3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol
AHI
ARC
DESCARBOXY-NOR-N(ω)-HYDROXY-L-ARGININE

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

Density: 0.8±0.1 g/cm3
Boiling Point: 343.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.0±6.0 kJ/mol
Flash Point: 154.3±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: 14
#Rule of 5 Violations: 1
ACD/LogP: 8.64
ACD/LogD (pH 5.5): 7.74
ACD/BCF (pH 5.5): 446037.75
ACD/KOC (pH 5.5): 384939.50
ACD/LogD (pH 7.4): 7.74
ACD/BCF (pH 7.4): 446037.75
ACD/KOC (pH 7.4): 384939.50
Polar Surface Area: 20 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 357.7±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) =  8.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-006  (Modified Grain method)
    Subcooled liquid VP: 5.26E-006 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):  0.002692
       log Kow used: 8.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049869 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:   5.11E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.071E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.40  (KowWin est)
  Log Kaw used:  -1.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7641
   Biowin2 (Non-Linear Model)     :   0.4718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3280
   Biowin6 (MITI Non-Linear Model):   0.3392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1935
 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):  0.000701 Pa (5.26E-006 mm Hg)
  Log Koa (Koawin est  ): 9.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00428 
       Octanol/air (Koa) model:  0.00162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3190 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.486E+004
      Log Koc:  4.396 

 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 = 1.386 (BCF = 24.31)
       log Kow used: 8.40 (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       0.111           8.47         1000       
   Water     1.89            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.14e+003 hr




                    

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