ChemSpider 2D Image | 5385682 | C24H50NO7P

5385682

  • Molecular FormulaC24H50NO7P
  • Average mass495.630 Da
  • Monoisotopic mass495.332489 Da
  • ChemSpider ID405287
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-Hydroxy-3-(palmitoyloxy)propyl 2-(trimethylammonio)ethyl phosphate [ACD/IUPAC Name]
(2R)-2-Hydroxy-3-(palmitoyloxy)propyl-2-(trimethylammonio)ethylphosphat [German] [ACD/IUPAC Name]
17364-16-8 [RN]
1-Hexadecanoyl-sn-glycero-3-phosphocholine
1-Palmitoyl-sn-glycero-3-phosphocholine
3-sn-Lysophosphatidylcholine, 1-palmitoyl
5385682
Ethanaminium, 2-[[hydroxy[(2R)-2-hydroxy-3-[(1-oxohexadecyl)oxy]propoxy]phosphinyl]oxy]-N,N,N-trimethyl-, inner salt [ACD/Index Name]
Lysolecithin, palmitoyl
L-α-Palmitoyl-lysophosphatidylcholine
More...

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

AIDS027249 [DBID]
AIDS-027249 [DBID]
L5254_SIGMA [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 33.98
ACD/KOC (pH 5.5): 642.94
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 33.98
ACD/KOC (pH 7.4): 642.96
Polar Surface Area: 115 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) =  1.93

 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):  16.95
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.336E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -22.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9524
   Biowin2 (Non-Linear Model)     :   0.9525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7002  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7587  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5707
   Biowin6 (MITI Non-Linear Model):   0.4018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3689
 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  ): 24.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  1.08E+012 
   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 =  92.5996 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 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    :  1.572E+007
      Log Koc:  7.196 

 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 = 1.850 (BCF = 70.79)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.747E+021  hours   (1.145E+020 days)
    Half-Life from Model Lake : 2.997E+022  hours   (1.249E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       1.57e-014       2.77         1000       
   Water     24.3            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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