ChemSpider 2D Image | 13-hydroxyeicosatetraenoic acid | C20H32O3

13-hydroxyeicosatetraenoic acid

  • Molecular FormulaC20H32O3
  • Average mass320.466 Da
  • Monoisotopic mass320.235138 Da
  • ChemSpider ID4943902
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E,6E,8E)-13-Hydroxy-2,4,6,8-icosatetraenoic acid [ACD/IUPAC Name]
(2E,4E,6E,8E)-13-Hydroxy-2,4,6,8-icosatetraensäure [German] [ACD/IUPAC Name]
13-hydroxyeicosatetraenoic acid
2,4,6,8-Eicosatetraenoic acid, 13-hydroxy-, (2E,4E,6E,8E)- [ACD/Index Name]
Acide (2E,4E,6E,8E)-13-hydroxy-2,4,6,8-icosatétraénoïque [French] [ACD/IUPAC Name]
(2E,4E,6E,8E)-13-HYDROXYICOSA-2,4,6,8-TETRAENOIC ACID
13-Hete
151910-72-4 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 506.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.3±6.0 kJ/mol
Flash Point: 274.0±21.9 °C
Index of Refraction: 1.514
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 427.83
ACD/KOC (pH 5.5): 1213.49
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 6.93
ACD/KOC (pH 7.4): 19.66
Polar Surface Area: 58 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 325.6±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-010  (Modified Grain method)
    Subcooled liquid VP: 5.21E-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):  0.1989
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16638 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-010  atm-m3/mole
   Group Method:   6.89E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.968E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -7.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9348
   Biowin2 (Non-Linear Model)     :   0.8872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3139  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1695  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5450
   Biowin6 (MITI Non-Linear Model):   0.3603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2382
 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):  6.95E-007 Pa (5.21E-009 mm Hg)
  Log Koa (Koawin est  ): 14.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.32 
       Octanol/air (Koa) model:  35.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.2339 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1945
      Log Koc:  3.289 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.521E+008  hours   (6.338E+006 days)
    Half-Life from Model Lake :  1.66E+009  hours   (6.915E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.0182          1.06         1000       
   Water     6.39            208          1000       
   Soil      43.6            416          1000       
   Sediment  50              1.87e+003    0          
     Persistence Time: 758 hr




                    

Click to predict properties on the Chemicalize site






Advertisement