ChemSpider 2D Image | (R)-2-hydroxypalmitic acid | C16H32O3

(R)-2-hydroxypalmitic acid

  • Molecular FormulaC16H32O3
  • Average mass272.423 Da
  • Monoisotopic mass272.235138 Da
  • ChemSpider ID9240750

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Hydroxyhexadecanoic acid [ACD/IUPAC Name]
(2R)-2-Hydroxyhexadecansäure [German] [ACD/IUPAC Name]
(R)-2-hydroxypalmitic acid
16452-51-0 [RN]
Acide (2R)-2-hydroxyhexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 2-hydroxy-, (2R)- [ACD/Index Name]
(2R)-2-hydroxypalmitic acid
(R)-2-hydroxyhexadecanoic acid
(R)-2OH PA
212-129-1 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.0±0.1 g/cm3
Boiling Point: 405.5±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.9±6.0 kJ/mol
Flash Point: 213.2±17.7 °C
Index of Refraction: 1.468
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 177.23
ACD/KOC (pH 5.5): 356.92
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 6.22
ACD/KOC (pH 7.4): 12.53
Polar Surface Area: 58 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 285.2±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-008  (Modified Grain method)
    Subcooled liquid VP: 3.27E-007 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):  1.799
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3197 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 :   4.51E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.862E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -3.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9577
   Biowin2 (Non-Linear Model)     :   0.9396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4200  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2388  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8361
   Biowin6 (MITI Non-Linear Model):   0.9091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9303
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.36E-005 Pa (3.27E-007 mm Hg)
  Log Koa (Koawin est  ): 9.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0688 
       Octanol/air (Koa) model:  0.000731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.713 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  0.0553 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1965 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.6
      Log Koc:  2.234 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        216  hours   (8.998 days)
    Half-Life from Model Lake :       2494  hours   (103.9 days)

 Removal In Wastewater Treatment:
    Total removal:              90.66  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.678           10.2         1000       
   Water     12.5            208          1000       
   Soil      48.9            416          1000       
   Sediment  37.9            1.87e+003    0          
     Persistence Time: 492 hr

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