ChemSpider 2D Image | (2S)-2-Hydroxy-3,7,11,15-tetramethylhexadecanoic acid | C20H40O3

(2S)-2-Hydroxy-3,7,11,15-tetramethylhexadecanoic acid

  • Molecular FormulaC20H40O3
  • Average mass328.530 Da
  • Monoisotopic mass328.297760 Da
  • ChemSpider ID4885494

  • defined stereocentres - 1 of 4 defined stereocentres

More details:

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

(2S)-2-Hydroxy-3,7,11,15-tetramethylhexadecanoic acid [ACD/IUPAC Name]
(2S)-2-Hydroxy-3,7,11,15-tetramethylhexadecansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-hydroxy-3,7,11,15-tétraméthylhexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 2-hydroxy-3,7,11,15-tetramethyl-, (2S)- [ACD/Index Name]
(2S)-2-hydroxyphytanic acid
L-2-Hydroxyphytanate
L-2-hydroxyphytanic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 441.9±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±6.0 kJ/mol
Flash Point: 235.2±17.7 °C
Index of Refraction: 1.466
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.60
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 580.36
ACD/KOC (pH 5.5): 851.32
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 19.48
ACD/KOC (pH 7.4): 28.57
Polar Surface Area: 58 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 352.7±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) =  7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-009  (Modified Grain method)
    Subcooled liquid VP: 9.42E-008 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):  0.03172
       log Kow used: 7.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29221 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.482E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.41  (KowWin est)
  Log Kaw used:  -3.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8226
   Biowin2 (Non-Linear Model)     :   0.5261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9977  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8888  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2705
   Biowin6 (MITI Non-Linear Model):   0.2048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1624
 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):  1.26E-005 Pa (9.42E-008 mm Hg)
  Log Koa (Koawin est  ): 10.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  0.011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.468 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6689 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1150
      Log Koc:  3.061 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      77.65  hours   (3.235 days)
    Half-Life from Model Lake :      999.1  hours   (41.63 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.207           8.1          1000       
   Water     3.74            360          1000       
   Soil      31.7            720          1000       
   Sediment  64.3            3.24e+003    0          
     Persistence Time: 1.31e+003 hr

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