ChemSpider 2D Image | 9,10-Dihydroxyhexadecanoic acid | C16H32O4

9,10-Dihydroxyhexadecanoic acid

  • Molecular FormulaC16H32O4
  • Average mass288.423 Da
  • Monoisotopic mass288.230072 Da
  • ChemSpider ID21230727

More details:

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

9,10-Dihydroxyhexadecanoic acid [ACD/IUPAC Name]
9,10-Dihydroxyhexadecansäure [German] [ACD/IUPAC Name]
Acide 9,10-dihydroxyhexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 9,10-dihydroxy- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 458.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±6.0 kJ/mol
Flash Point: 244.9±19.7 °C
Index of Refraction: 1.482
Molar Refractivity: 80.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 31.25
ACD/KOC (pH 5.5): 242.50
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.89
Polar Surface Area: 78 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 283.0±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-010  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  7.689
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.2 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:   1.34E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.665E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -8.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1088
   Biowin2 (Non-Linear Model)     :   0.9743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5447  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3451  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8496
   Biowin6 (MITI Non-Linear Model):   0.9102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8713
 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):  1.88E-006 Pa (1.41E-008 mm Hg)
  Log Koa (Koawin est  ): 13.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6 
       Octanol/air (Koa) model:  3.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6534 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (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: 4.29 (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:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.0729          6.82         1000       
   Water     18.2            208          1000       
   Soil      79              416          1000       
   Sediment  2.76            1.87e+003    0          
     Persistence Time: 456 hr

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