ChemSpider 2D Image | Phytanic acid | C20H40O2

Phytanic acid

  • Molecular FormulaC20H40O2
  • Average mass312.530 Da
  • Monoisotopic mass312.302826 Da
  • ChemSpider ID411797
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(7R,11R)-3,7,11,15-Tetramethylhexadecanoic acid [ACD/IUPAC Name]
(7R,11R)-3,7,11,15-Tetramethylhexadecansäure [German] [ACD/IUPAC Name]
Acide (7R,11R)-3,7,11,15-tétraméthylhexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 3,7,11,15-tetramethyl-, (7R,11R)- [ACD/Index Name]
Phytanic acid [Wiki]
(3R,S,7R,11R)-Phytanic acid
(7r,11r)-3,7,11,15-tetramethyl-hexadecanoic acid
14721-66-5 [RN]
199484-69-0 [RN]
3,7R,11R,15-Tetramethyl-hexadecanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS058683 [DBID]
AIDS-058683 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 422.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.2±6.0 kJ/mol
Flash Point: 179.7±11.2 °C
Index of Refraction: 1.454
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 8.54
ACD/LogD (pH 5.5): 6.65
ACD/BCF (pH 5.5): 43240.29
ACD/KOC (pH 5.5): 43388.38
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 695.98
ACD/KOC (pH 7.4): 698.37
Polar Surface Area: 37 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 354.8±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) =  8.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-006  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  0.001092
       log Kow used: 8.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0068277 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 :   8.98E-005  atm-m3/mole
   Group Method:   3.08E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.130E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.63  (KowWin est)
  Log Kaw used:  -2.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6714
   Biowin2 (Non-Linear Model)     :   0.3130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8731  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7824  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2570
   Biowin6 (MITI Non-Linear Model):   0.2027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2215
 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):  0.00393 Pa (2.95E-005 mm Hg)
  Log Koa (Koawin est  ): 11.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000763 
       Octanol/air (Koa) model:  0.0285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0268 
       Mackay model           :  0.0575 
       Octanol/air (Koa) model:  0.695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1267 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.254E+004
      Log Koc:  4.353 

 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: 8.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.165  hours
    Half-Life from Model Lake :      204.6  hours   (8.524 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       0.328           9.83         1000       
   Water     3.74            360          1000       
   Soil      28.1            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.25e+003 hr




                    

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