ChemSpider 2D Image | 16-hydroxypalmitic acid | C16H32O3

16-hydroxypalmitic acid

  • Molecular FormulaC16H32O3
  • Average mass272.423 Da
  • Monoisotopic mass272.235138 Da
  • ChemSpider ID10034

More details:






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

16-Hydroxyhexadecanoic acid [ACD/IUPAC Name]
16-Hydroxyhexadecansäure [German] [ACD/IUPAC Name]
16-hydroxypalmitic acid
506-13-8 [RN]
Acide 16-hydroxyhexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 16-hydroxy- [ACD/Index Name]
[506-13-8]
16-hydroxy palmitic acid
16-Hydroxyhexadecanoate [ACD/IUPAC Name]
16-hydroxy-hexadecanoic acid
More...

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

177490_ALDRICH [DBID]
55325_FLUKA [DBID]
LMFA01050051 [DBID]
NSC 159292 [DBID]
NSC159292 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 414.4±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.1±6.0 kJ/mol
Flash Point: 218.6±17.7 °C
Index of Refraction: 1.469
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 321.07
ACD/KOC (pH 5.5): 1286.94
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 5.15
ACD/KOC (pH 7.4): 20.65
Polar Surface Area: 58 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 284.8±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-008  (Modified Grain method)
    MP  (exp database):  98 deg C
    Subcooled liquid VP: 1.59E-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):  2.872
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5776 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 :   1.06E-009  atm-m3/mole
   Group Method:   4.25E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.869E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8493
   Biowin2 (Non-Linear Model)     :   0.7112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1217  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9852
   Biowin6 (MITI Non-Linear Model):   0.9624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5455
 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):  2.12E-005 Pa (1.59E-007 mm Hg)
  Log Koa (Koawin est  ): 12.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  1.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9121 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191.4
      Log Koc:  2.282 

 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: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.274E+006  hours   (9.474E+004 days)
    Half-Life from Model Lake : 2.481E+007  hours   (1.034E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.0149          10.7         1000       
   Water     9.38            360          1000       
   Soil      60.9            720          1000       
   Sediment  29.7            3.24e+003    0          
     Persistence Time: 1.06e+003 hr




                    

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