ChemSpider 2D Image | palmitate anion | C16H31O2

palmitate anion

  • Molecular FormulaC16H31O2
  • Average mass255.417 Da
  • Monoisotopic mass255.232956 Da
  • ChemSpider ID440215

  • Charge - Charge

More details:

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

palmitate anion
143-20-4 [RN]
Hexadecanoic acid, ion(1-) [ACD/Index Name]
n-Hexadecanoate
n-Hexadecoate
Palmitat [German] [ACD/IUPAC Name]
Palmitate [ACD/IUPAC Name]
Palmitate [French] [ACD/IUPAC Name]
Palmitinate
Pentadecanecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:7896 [DBID]
(16:0) [DBID]
AIDS166764 [DBID]
AIDS-166764 [DBID]
CHEBI:29889 [DBID]
  • Miscellaneous

    • Chemical Class:

      A long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3. ChEBI CHEBI:7896

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

Density:
Boiling Point: 340.6±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 154.1±12.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 20524.43
ACD/KOC (pH 5.5): 25237.96
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 329.27
ACD/KOC (pH 7.4): 404.89
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) =  6.96
    Log Kow (Exper. database match) =  7.17
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-005  (Modified Grain method)
    MP  (exp database):  61.8 deg C
    BP  (exp database):  351.5 deg C
    VP  (exp database):  3.80E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 8.79E-007 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):  0.04073
       log Kow used: 7.17 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.04 mg/L (25 deg C)
        Exper. Ref:  ROBB.ID (1966)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099869 mg/L
    Wat Sol (Exper. database match) =  0.04
       Exper. Ref:  ROBB.ID (1966)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-005  atm-m3/mole
   Group Method:   3.70E-005  atm-m3/mole
   Exper Database: 2.00E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.573E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (exp database)
  Log Kaw used:  -3.087  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8066
   Biowin2 (Non-Linear Model)     :   0.8646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2954  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1324  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8227
   Biowin6 (MITI Non-Linear Model):   0.9080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9894
 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):  0.000117 Pa (8.79E-007 mm Hg)
  Log Koa (Koawin est  ): 10.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0256 
       Octanol/air (Koa) model:  0.00444 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.48 
       Mackay model           :  0.672 
       Octanol/air (Koa) model:  0.262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6543 E-12 cm3/molecule-sec
      Half-Life =     0.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.576 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3431
      Log Koc:  3.535 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.17 (expkow database)

 Volatilization from Water:
    Henry LC:  2E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      48.51  hours   (2.021 days)
    Half-Life from Model Lake :      663.5  hours   (27.65 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.796           13.1         1000       
   Water     6.12            208          1000       
   Soil      30.5            416          1000       
   Sediment  62.6            1.87e+003    0          
     Persistence Time: 658 hr

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