ChemSpider 2D Image | 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine | C21H44NO7P

1-hexadecanoyl-sn-glycero-3-phosphoethanolamine

  • Molecular FormulaC21H44NO7P
  • Average mass453.550 Da
  • Monoisotopic mass453.285553 Da
  • ChemSpider ID7826019
  • defined stereocentres - 1 of 1 defined stereocentres


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

1-hexadecanoyl-sn-glycero-3-phosphoethanolamine
1-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion
2-Ammonioethyl (2R)-2-hydroxy-3-(palmitoyloxy)propyl phosphate [ACD/IUPAC Name]
2-Ammonioethyl-(2R)-2-hydroxy-3-(palmitoyloxy)propylphosphat [German] [ACD/IUPAC Name]
Hexadecanoic acid, (2R)-3-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-2-hydroxypropyl ester [ACD/Index Name]
Phosphate de 2-ammonioéthyle et de (2R)-2-hydroxy-3-(palmitoyloxy)propyle [French] [ACD/IUPAC Name]
(2-aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinic acid
(2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)-2-hydroxypropyl palmitate
(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate
1-16:0-lysoPE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMGP02050002 [DBID]
  • Miscellaneous
    • Chemical Class:

      A 1-acyl-<ital>sn</ital>-glycero-3-phosphoethanolamine in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). ChEBI CHEBI:73004, CHEBI:73134
      A lysophosphatidylethanolamine zwitterion 16:0 obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-<ital>sn</ital>-glycero-3-phosphoethanolamine. ChEBI CHEBI:73004, CHEBI:73134

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

Density:
Boiling Point: 576.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.1±6.0 kJ/mol
Flash Point: 302.4±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 13.74
ACD/KOC (pH 5.5): 44.20
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 11.14
ACD/KOC (pH 7.4): 35.83
Polar Surface Area: 143 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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (Modified Grain method)
    Subcooled liquid VP: 2.58E-010 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):  3.572
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.604 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Surfactants-anionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -16.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1268
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8198  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8641  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7402
   Biowin6 (MITI Non-Linear Model):   0.5617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2227
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 20.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  1.16E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8052 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.863E+006
      Log Koc:  6.587 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.632  days   
  Kb Half-Life at pH 7:       7.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.771 (BCF = 5.904)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.448E+015  hours   (6.034E+013 days)
    Half-Life from Model Lake :  1.58E+016  hours   (6.583E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       4.9e-008        2.34         1000       
   Water     15.3            360          1000       
   Soil      81.5            720          1000       
   Sediment  3.16            3.24e+003    0          
     Persistence Time: 806 hr




                    

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