ChemSpider 2D Image | 1-Hexadecyllysophosphatidylcholine | C24H52NO6P

1-Hexadecyllysophosphatidylcholine

  • Molecular FormulaC24H52NO6P
  • Average mass481.647 Da
  • Monoisotopic mass481.353210 Da
  • ChemSpider ID3845

More details:

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

1-Hexadecyllysophosphatidylcholine
1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine
3-(Hexadecyloxy)-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate [ACD/IUPAC Name]
3-(Hexadecyloxy)-2-hydroxypropyl-2-(trimethylammonio)ethylphosphat [German] [ACD/IUPAC Name]
78119-19-4 [RN]
Ethanaminium, 2-[[[3-(hexadecyloxy)-2-hydroxypropoxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, inner salt [ACD/Index Name]
Phosphate de 3-(hexadécyloxy)-2-hydroxypropyle et de 2-(triméthylammonio)éthyle [French] [ACD/IUPAC Name]
(2-{[3-(HEXADECYLOXY)-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM
(R)-3-(Hexadecyloxy)-2-hydroxypropyl (2-(trimethylammonio)ethyl) phosphate
[(2R)-3-hexadecoxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C13903 [DBID]
H-1814 [DBID]
H-1815 [DBID]
H-1818 [DBID]

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 24
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 65.78
    ACD/KOC (pH 5.5): 1031.61
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 65.78
    ACD/KOC (pH 7.4): 1031.64
    Polar Surface Area: 98 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) =  2.11

 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):  14.47
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.660E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -21.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4376
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3194
   Biowin6 (MITI Non-Linear Model):   0.1074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0342
 Ready Biodegradability Prediction:   NO

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  ): 24.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  2.49E+011 
   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 = 108.4418 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.184 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    :  9.706E+006
      Log Koc:  6.987 

 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 = 1.850 (BCF = 70.79)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.149E+020  hours   (1.729E+019 days)
    Half-Life from Model Lake : 4.527E+021  hours   (1.886E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       9.63e-014       2.37         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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