ChemSpider 2D Image | Tricosanoate | C23H45O2

Tricosanoate

  • Molecular FormulaC23H45O2
  • Average mass353.603 Da
  • Monoisotopic mass353.342499 Da
  • ChemSpider ID16466939

  • Charge - Charge

More details:

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

n-Tricosanoate
Tricosanoat [German] [ACD/IUPAC Name]
Tricosanoate [ACD/IUPAC Name]
Tricosanoate [French] [ACD/IUPAC Name]
Tricosanoic acid, ion(1-) [ACD/Index Name]
  • Miscellaneous

    • Chemical Class:

      A very long-chain fatty acid anion that is the conjugate base of tricosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:79007

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

Density:
Boiling Point: 399.0±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 179.3±12.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 10.87
ACD/LogD (pH 5.5): 9.12
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 945302.25
ACD/LogD (pH 7.4): 7.33
ACD/BCF (pH 7.4): 51983.11
ACD/KOC (pH 7.4): 15165.02
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) =  10.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-008  (Modified Grain method)
    Subcooled liquid VP: 8.66E-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):  1.895e-005
       log Kow used: 10.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4049e-005 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 :   2.10E-004  atm-m3/mole
   Group Method:   4.15E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.412E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.40  (KowWin est)
  Log Kaw used:  -2.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7598
   Biowin2 (Non-Linear Model)     :   0.6130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0784  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9907  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8765
   Biowin6 (MITI Non-Linear Model):   0.9214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1713
 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):  0.000115 Pa (8.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.026 
       Octanol/air (Koa) model:  0.718 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.484 
       Mackay model           :  0.675 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5456 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.491E+005
      Log Koc:  5.396 

 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: 10.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.000415 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.578  hours
    Half-Life from Model Lake :      207.8  hours   (8.66 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.241           8.69         1000       
   Water     3.62            360          1000       
   Soil      30.2            720          1000       
   Sediment  65.9            3.24e+003    0          
     Persistence Time: 1.3e+003 hr

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