ChemSpider 2D Image | 2-Hydroxydocosanoate | C22H43O3

2-Hydroxydocosanoate

  • Molecular FormulaC22H43O3
  • Average mass355.576 Da
  • Monoisotopic mass355.321777 Da
  • ChemSpider ID15815183

  • Charge - Charge

More details:

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

2-Hydroxydocosanoat [German] [ACD/IUPAC Name]
2-Hydroxydocosanoate [ACD/IUPAC Name]
2-Hydroxydocosanoate [French] [ACD/IUPAC Name]
Docosanoic acid, 2-hydroxy-, ion(1-) [ACD/Index Name]
2-hydroxybehenate
2-OH-C20:0(1-)
α-hydroxybehenate
α-hydroxydocosanoate
  • Miscellaneous

    • Chemical Class:

      A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxybehenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:76722

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

Density:
Boiling Point: 484.2±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.4±6.0 kJ/mol
Flash Point: 260.8±17.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 9.40
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 18563.39
ACD/KOC (pH 5.5): 9966.38
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 651.52
ACD/KOC (pH 7.4): 349.79
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-011  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  0.001749
       log Kow used: 8.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033904 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 :   2.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.905E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.68  (KowWin est)
  Log Kaw used:  -2.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9176
   Biowin2 (Non-Linear Model)     :   0.8249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2341  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1173  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8822
   Biowin6 (MITI Non-Linear Model):   0.9206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0863
 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):  3.75E-007 Pa (2.81E-009 mm Hg)
  Log Koa (Koawin est  ): 11.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01 
       Octanol/air (Koa) model:  0.116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.903 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6747 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6755
      Log Koc:  3.830 

 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: 8.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      46.69  hours   (1.945 days)
    Half-Life from Model Lake :      667.7  hours   (27.82 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       0.191           7.62         1000       
   Water     3.57            360          1000       
   Soil      31.4            720          1000       
   Sediment  64.9            3.24e+003    0          
     Persistence Time: 1.33e+003 hr

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