ChemSpider 2D Image | Arachidonic acid | C20H32O2

Arachidonic acid

  • Molecular FormulaC20H32O2
  • Average mass304.467 Da
  • Monoisotopic mass304.240234 Da
  • ChemSpider ID392692
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(5Z,8Z,11Z,14Z)-5,8,11,14-Eicosatetraenoic acid
(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraenoic acid [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraensäure [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoic acid
(all-Z)-5,8,11,14-Eicosatetraenoic acid
5,8,11,14-all-cis-Eicosatetraenoic acid
5,8,11,14-Eicosatetraenoic acid, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
5,8,11,14-Eicosatetraenoic acid, (all-Z)-
506-32-1 [RN]
AA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:15843 [DBID]
10931_FLUKA [DBID]
A3555_SIGMA [DBID]
A3925_SIGMA [DBID]
A9673_SIGMA [DBID]
AI3-09613 [DBID]
AIDS045704 [DBID]
AIDS-045704 [DBID]
C00219 [DBID]
CCRIS 6312 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 407.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.3±6.0 kJ/mol
Flash Point: 336.3±18.0 °C
Index of Refraction: 1.501
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 8067.66
ACD/KOC (pH 5.5): 12745.00
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 128.76
ACD/KOC (pH 7.4): 203.41
Polar Surface Area: 37 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 327.8±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) =  8.07
    Log Kow (Exper. database match) =  6.98
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-006  (Modified Grain method)
    MP  (exp database):  -49.5 deg C
    BP  (exp database):  170 @ 0.15 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03141
       log Kow used: 6.98 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020196 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 :   5.38E-005  atm-m3/mole
   Group Method:   7.05E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.533E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (exp database)
  Log Kaw used:  -2.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7837
   Biowin2 (Non-Linear Model)     :   0.7635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1893  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0631  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5316
   Biowin6 (MITI Non-Linear Model):   0.3573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2973
 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):  0.000369 Pa (2.77E-006 mm Hg)
  Log Koa (Koawin est  ): 9.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00812 
       Octanol/air (Koa) model:  0.00107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.394 
       Octanol/air (Koa) model:  0.0786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.6365 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 268.0365 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.540 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.732 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    80.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.529 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.344 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.97E+004
      Log Koc:  4.599 

 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: 6.98 (expkow database)

 Volatilization from Water:
    Henry LC:  7.05E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1451  hours   (60.45 days)
    Half-Life from Model Lake : 1.597E+004  hours   (665.6 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.0142          0.355        1000       
   Water     4.24            360          1000       
   Soil      29.1            720          1000       
   Sediment  66.6            3.24e+003    0          
     Persistence Time: 1.19e+003 hr




                    

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