Arachidic acid C20H40O2 structure

C20H40O2 structure
Molecular Formula C20H40O2
Average mass 312.530 Da
Density 0.9±0.1 g/cm3
Boiling Point 376.4±5.0 °C at 760 mmHg
Flash Point 169.7±12.5 °C
Molar Refractivity 96.3±0.3 cm3
Polarizability 38.2±0.5 10-24cm3
Surface Tension 33.4±3.0 dyne/cm
Molar Volume 353.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • 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      white flakes or powder Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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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