ChemSpider 2D Image | 14-hydroxymyristic acid | C14H28O3

14-hydroxymyristic acid

  • Molecular FormulaC14H28O3
  • Average mass244.370 Da
  • Monoisotopic mass244.203842 Da
  • ChemSpider ID2341369

More details:

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

14-hydroxymyristic acid
14-Hydroxytetradecanoic acid [ACD/IUPAC Name]
14-Hydroxytetradecansäure [German] [ACD/IUPAC Name]
17278-74-9 [RN]
Acide 14-hydroxytétradécanoïque [French] [ACD/IUPAC Name]
Tetradecanoic acid, 14-hydroxy- [ACD/Index Name]
?-HYDROXY MYRISTIC ACID|14-HYDROXYTETRADECANOIC ACID
14-hydroxy-tetradecanoic acid
14-HYDROXYTETRADECANOICACID
4075-20-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA01050044 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 387.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.6±6.0 kJ/mol
Flash Point: 202.1±16.9 °C
Index of Refraction: 1.468
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 47.47
ACD/KOC (pH 5.5): 327.60
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.26
Polar Surface Area: 58 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 251.8±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-008  (Modified Grain method)
    Subcooled liquid VP: 7.56E-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):  28.45
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.419 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 :   6.00E-010  atm-m3/mole
   Group Method:   2.13E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.652E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -7.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8626
   Biowin2 (Non-Linear Model)     :   0.7857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1837  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0102  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9698
   Biowin6 (MITI Non-Linear Model):   0.9606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4935
 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):  0.000101 Pa (7.56E-007 mm Hg)
  Log Koa (Koawin est  ): 12.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  0.331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.518 
       Mackay model           :  0.704 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0860 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.27
      Log Koc:  1.750 

 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: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.297E+006  hours   (1.79E+005 days)
    Half-Life from Model Lake : 4.688E+007  hours   (1.953E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.00772         12.2         1000       
   Water     14.8            360          1000       
   Soil      79.3            720          1000       
   Sediment  5.9             3.24e+003    0          
     Persistence Time: 824 hr

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