ChemSpider 2D Image | Arachidic acid | C20H40O2

Arachidic acid

  • Molecular FormulaC20H40O2
  • Average mass312.530 Da
  • Monoisotopic mass312.302826 Da
  • ChemSpider ID10035

More details:






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

506-30-9 [RN]
Acide icosanoïque [French] [ACD/IUPAC Name]
ácido n-eicosanoico [Spanish]
Arachic acid
Arachidic acid [Wiki]
Arachinsaeure [German]
Eicosanoic acid [ACD/Index Name]
Icosanoic acid [ACD/IUPAC Name]
Icosansäure [German] [ACD/IUPAC Name]
N-EICOSANOIC ACID
More...

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

10930_FLUKA [DBID]
10933_FLUKA [DBID]
A3631_SIGMA [DBID]
AIDS017615 [DBID]
AIDS-017615 [DBID]
C06425 [DBID]
CHEBI:28822 [DBID]
LMFA01010020 [DBID]
MFCD00002755 [DBID]
NSC 93983 [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      76 °C TCI E0006
      74-76 °C Alfa Aesar
      74-76 °C (Literature) Indofine [10-2000] , [10-2000]
      74-76 °C Oxford University Chemical Safety Data (No longer updated) More details
      74-76 °C Matrix Scientific
      75.4 °C Jean-Claude Bradley Open Melting Point Dataset 19746
      75 °C Jean-Claude Bradley Open Melting Point Dataset 15860, 6398
      74-76 °C Matrix Scientific 007509
      74-76 °C Alfa Aesar A19616
    • Experimental Solubility:

      chloroform: 50 mg/mL, clear, colorless Indofine [10-2000]
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white flakes or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with bases, reducing agents, oxidizing agents.Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A19616
      36/37/38 Alfa Aesar A19616
      H315-H319-H335 Alfa Aesar A19616
      IRRITANT Matrix Scientific 007509
      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A19616
      Warning Alfa Aesar A19616
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A19616
  • Gas Chromatography
    • Retention Index (Kovats):

      2366 (estimated with error: 51) NIST Spectra mainlib_160470, replib_257806, replib_36487, replib_379431, replib_220787
    • Retention Index (Lee):

      377.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 506309; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2359 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 260 C; Start time: 0.5 min; CAS no: 506309; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Vendramini, A.L.; Trugo, L.C., Chemical composition of acerola fruit (Malpighia punicifolia L.) at three stages of maturity, Food Chem., 71, 2000, 195-198.) NIST Spectra nist ri
    • Retention Index (Linear):

      2380 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 506309; Active phase: DB-5; Data type: Linear RI; Authors: Ozel, M.Z.; Gogus, F.; Lewis, A.C., Determination of Teucrium chamaedrys volatiles by using direct thermal desorption-comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry, J. Chromatogr. A, 1114, 2006, 164-169.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 376.4±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 169.7±12.5 °C
Index of Refraction: 1.457
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.28
ACD/LogD (pH 5.5): 8.04
ACD/BCF (pH 5.5): 489375.72
ACD/KOC (pH 5.5): 244312.22
ACD/LogD (pH 7.4): 6.25
ACD/BCF (pH 7.4): 7850.81
ACD/KOC (pH 7.4): 3919.38
Polar Surface Area: 37 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 353.3±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) =  8.93
    Log Kow (Exper. database match) =  9.29
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000145  (Modified Grain method)
    MP  (exp database):  75.4 deg C
    BP  (exp database):  328 deg C
    VP  (exp database):  1.81E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 5.7E-009 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0002999
       log Kow used: 9.29 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00086554 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 :   8.98E-005  atm-m3/mole
   Group Method:   1.47E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.29  (exp database)
  Log Kaw used:  -2.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7799
   Biowin2 (Non-Linear Model)     :   0.7422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1714  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0515  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8534
   Biowin6 (MITI Non-Linear Model):   0.9159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0934
 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):  7.6E-007 Pa (5.7E-009 mm Hg)
  Log Koa (Koawin est  ): 11.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95 
       Octanol/air (Koa) model:  0.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3065 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  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 = 0.500 (BCF = 3.162)
       log Kow used: 9.29 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000147 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.845  hours
    Half-Life from Model Lake :      244.7  hours   (10.2 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.34            10.1         1000       
   Water     3.74            360          1000       
   Soil      27.8            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.25e+003 hr




                    

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