ChemSpider 2D Image | (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl myristate | C19H40NO7P

(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl myristate

  • Molecular FormulaC19H40NO7P
  • Average mass425.497 Da
  • Monoisotopic mass425.254242 Da
  • ChemSpider ID7826020
  • defined stereocentres - 1 of 1 defined stereocentres


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

(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl myristate [ACD/IUPAC Name]
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropylmyristat [German] [ACD/IUPAC Name]
Myristate de (2R)-3-{[(2-aminoéthoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyle [French] [ACD/IUPAC Name]
Tetradecanoic acid, (2R)-3-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-2-hydroxypropyl ester [ACD/Index Name]
(2-aminoethoxy)[(2R)-2-hydroxy-3-(tetradecanoyloxy)propoxy]phosphinic acid
123060-40-2 [RN]
1-acyl-sn-glycero-3-phosphoethanolamine (n-C14:0)
1-myristoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine
1-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion
1-tetradecanoyl-sn-glycero-3-phosphoethanolamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMGP02050003 [DBID]
  • Miscellaneous
    • Chemical Class:

      A 1-acyl-<ital>sn</ital>-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-myristoyl-<ital>sn</ital>-glycero-3-phosphoethanolamine; m ajor species at pH 7.3. ChEBI CHEBI:84299

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

Density: 1.1±0.1 g/cm3
Boiling Point: 555.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.1±6.0 kJ/mol
Flash Point: 289.6±32.9 °C
Index of Refraction: 1.482
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 2.78
ACD/KOC (pH 5.5): 14.07
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 2.25
ACD/KOC (pH 7.4): 11.40
Polar Surface Area: 138 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 381.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.24

 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):  37
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  284.85 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 :   4.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.170E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -16.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1401
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8818  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9046  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7248
   Biowin6 (MITI Non-Linear Model):   0.5496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1707
 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  ): 19.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  2.13E+007 
   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 = 106.9791 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 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    :  1.135E+006
      Log Koc:  6.055 

 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 = 1.015 (BCF = 10.35)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.47E+015  hours   (1.029E+014 days)
    Half-Life from Model Lake : 2.694E+016  hours   (1.123E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       2.87e-008       2.4          1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.435           3.24e+003    0          
     Persistence Time: 780 hr




                    

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