ChemSpider 2D Image | Arachidonic acid 5-hydroperoxide | C20H32O4

Arachidonic acid 5-hydroperoxide

  • Molecular FormulaC20H32O4
  • Average mass336.466 Da
  • Monoisotopic mass336.230072 Da
  • ChemSpider ID4446295
  • Double-bond stereo - Double-bond stereo


More details:






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

(6E,8Z,11Z,14Z)-5-Hydroperoxy-6,8,11,14-icosatetraenoic acid [ACD/IUPAC Name]
(6E,8Z,11Z,14Z)-5-Hydroperoxy-6,8,11,14-icosatetraensäure [German] [ACD/IUPAC Name]
6,8,11,14-Eicosatetraenoic acid, 5-hydroperoxy-, (6E,8Z,11Z,14Z)- [ACD/Index Name]
Acide (6E,8Z,11Z,14Z)-5-hydroperoxy-6,8,11,14-icosatétraénoïque [French] [ACD/IUPAC Name]
Arachidonic acid 5-hydroperoxide [Wiki]
(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
(6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoate
(6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoic acid
(6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 518.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.0±6.0 kJ/mol
Flash Point: 175.6±23.6 °C
Index of Refraction: 1.513
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 2133.11
ACD/KOC (pH 5.5): 4614.06
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 33.58
ACD/KOC (pH 7.4): 72.64
Polar Surface Area: 67 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 332.0±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-009  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  0.03274
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02276 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.966E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -6.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7685
   Biowin2 (Non-Linear Model)     :   0.6721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1185  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0169  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3363
   Biowin6 (MITI Non-Linear Model):   0.1151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1054
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.57E-005 Pa (2.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.084 
       Octanol/air (Koa) model:  8.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.752 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.5529 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 287.7529 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.255 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.763 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    58.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    72.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    28.452 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    22.920 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.243E+005
      Log Koc:  5.094 

 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: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.645E+005  hours   (1.102E+004 days)
    Half-Life from Model Lake : 2.886E+006  hours   (1.202E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.012           0.315        1000       
   Water     4.52            360          1000       
   Soil      30.9            720          1000       
   Sediment  64.6            3.24e+003    0          
     Persistence Time: 1.18e+003 hr




                    

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