ChemSpider 2D Image | (10R)-10,16-Dihydroxyhexadecanoic acid | C16H32O4

(10R)-10,16-Dihydroxyhexadecanoic acid

  • Molecular FormulaC16H32O4
  • Average mass288.423 Da
  • Monoisotopic mass288.230072 Da
  • ChemSpider ID9955885
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(10R)-10,16-Dihydroxyhexadecanoic acid [ACD/IUPAC Name]
(10R)-10,16-Dihydroxyhexadecansäure [German] [ACD/IUPAC Name]
Acide (10R)-10,16-dihydroxyhexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 10,16-dihydroxy-, (10R)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 471.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.7±6.0 kJ/mol
Flash Point: 253.1±16.9 °C
Index of Refraction: 1.483
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 15.50
ACD/KOC (pH 5.5): 146.96
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.36
Polar Surface Area: 78 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 282.7±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-010  (Modified Grain method)
    Subcooled liquid VP: 6.56E-009 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):  6.655
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.1 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 :   3.87E-011  atm-m3/mole
   Group Method:   8.10E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.352E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -8.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0004
   Biowin2 (Non-Linear Model)     :   0.8571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2463  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9987
   Biowin6 (MITI Non-Linear Model):   0.9629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4864
 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):  8.75E-007 Pa (6.56E-009 mm Hg)
  Log Koa (Koawin est  ): 13.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43 
       Octanol/air (Koa) model:  3.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9117 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.569E+007  hours   (1.071E+006 days)
    Half-Life from Model Lake : 2.803E+008  hours   (1.168E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.0833          7.8          1000       
   Water     16              360          1000       
   Soil      79.3            720          1000       
   Sediment  4.59            3.24e+003    0          
     Persistence Time: 755 hr




                    

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