ChemSpider 2D Image | 13-Hydroxytetradecanoic acid | C14H28O3

13-Hydroxytetradecanoic acid

  • Molecular FormulaC14H28O3
  • Average mass244.370 Da
  • Monoisotopic mass244.203842 Da
  • ChemSpider ID13932026

More details:

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

13-Hydroxytetradecanoic acid [ACD/IUPAC Name]
13-Hydroxytetradecansäure [German] [ACD/IUPAC Name]
Acide 13-hydroxytétradécanoïque [French] [ACD/IUPAC Name]
Tetradecanoic acid, 13-hydroxy- [ACD/Index Name]
13-hydroxy myristic acid
13-hydroxymyristic acid
17278-73-8 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 381.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.9±6.0 kJ/mol
Flash Point: 198.8±16.9 °C
Index of Refraction: 1.467
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 40.90
ACD/KOC (pH 5.5): 294.42
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.72
Polar Surface Area: 58 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 252.1±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-007  (Modified Grain method)
    Subcooled liquid VP: 1.55E-006 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):  32.87
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.951 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:   3.54E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.418E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -7.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.050
      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)    :   0.8207
   Biowin6 (MITI Non-Linear Model):   0.9050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1961
 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):  0.000207 Pa (1.55E-006 mm Hg)
  Log Koa (Koawin est  ): 12.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.344 
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1711 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.17
      Log Koc:  1.674 

 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: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.585E+006  hours   (1.077E+005 days)
    Half-Life from Model Lake : 2.821E+007  hours   (1.175E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.00927         10.6         1000       
   Water     15              360          1000       
   Soil      80              720          1000       
   Sediment  5.02            3.24e+003    0          
     Persistence Time: 815 hr

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