ChemSpider 2D Image | 3-(Dodecanoyloxy)-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate | C20H42NO7P

3-(Dodecanoyloxy)-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate

  • Molecular FormulaC20H42NO7P
  • Average mass439.524 Da
  • Monoisotopic mass439.269897 Da
  • ChemSpider ID2308038

More details:






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

3-(Dodecanoyloxy)-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate [ACD/IUPAC Name]
3-(Dodecanoyloxy)-2-hydroxypropyl-2-(trimethylammonio)ethylphosphat [German] [ACD/IUPAC Name]
Ethanaminium, 2-[[hydroxy[2-hydroxy-3-[(1-oxododecyl)oxy]propoxy]phosphinyl]oxy]-N,N,N-trimethyl-, inner salt [ACD/Index Name]
Phosphate de 3-(dodecanoyloxy)-2-hydroxypropyle et de 2-(triméthylammonio)éthyle [French] [ACD/IUPAC Name]
3,5,9-Trioxa-4-phosphaheneicosan-1-aminium, 4,7-dihydroxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide
3476-42-4 [RN]
3-Dodecanoylpropanediol-1-phosphorylcholine
3-Dppc
3-Lauroyl-propanediol-1-phosphorylcholine
Lauroyl lysolecithin
More...

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: 20
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 76.46
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 76.46
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) =  -0.04

 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):  1833
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1145 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 :   1.53E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.916E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -23.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9792
   Biowin2 (Non-Linear Model)     :   0.9780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8241  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8396  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5399
   Biowin6 (MITI Non-Linear Model):   0.3785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2650
 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  ): 23.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  3.58E+010 
   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 =  86.9474 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.476 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    :  1.358E+006
      Log Koc:  6.133 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.032E+021  hours   (3.347E+020 days)
    Half-Life from Model Lake : 8.762E+022  hours   (3.651E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.21e-014       2.95         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr




                    

Click to predict properties on the Chemicalize site






Advertisement