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ChemSpider 2D Image | Icosanoate | C20H39O2

Icosanoate

  • Molecular FormulaC20H39O2
  • Average mass311.523 Da
  • Monoisotopic mass311.295563 Da
  • ChemSpider ID4574395

  • Charge - Charge

More details:

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

Eicosanoic acid, ion(1-) [ACD/Index Name]
Icosanoat [German] [ACD/IUPAC Name]
Icosanoate [ACD/IUPAC Name]
Icosanoate [French] [ACD/IUPAC Name]
n-Eicosanoate
arachidate
Arachidic acid [Wiki]
arachidinate
CH3-[CH2]18-COO(-)
CH3-[CH2]18-COO(-1)
More...

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

(20:0) [DBID]
CHEBI:32360 [DBID]
  • Miscellaneous

    • Chemical Class:

      A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of icosanoic acid (arachidic acid). ChEBI CHEBI:32360

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
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:
Molar Refractivity:
#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: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

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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