ChemSpider 2D Image | 1-palmitoyl-sn-glycerol 3-phosphate | C19H39O7P

1-palmitoyl-sn-glycerol 3-phosphate

  • Molecular FormulaC19H39O7P
  • Average mass410.483 Da
  • Monoisotopic mass410.243347 Da
  • ChemSpider ID4925335
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate
(2R)-2-Hydroxy-3-(phosphonooxy)propyl palmitate [ACD/IUPAC Name]
(2R)-2-Hydroxy-3-(phosphonooxy)propylpalmitat [German] [ACD/IUPAC Name]
1-palmitoyl-sn-glycerol 3-phosphate
Hexadecanoic acid, (2R)-2-hydroxy-3-(phosphonooxy)propyl ester [ACD/Index Name]
Palmitate de (2R)-2-hydroxy-3-(phosphonooxy)propyle [French] [ACD/IUPAC Name]
(2R)-3-(hexadecanoyloxy)-2-hydroxypropoxyphosphonic acid
[(2R)-2-HYDROXY-3-PHOSPHONOOXYPROPYL] HEXADECANOATE
[(2R)-3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphonic acid
1,2-Diacyl-sn-glycerol 3-phosphate
More...

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

CHEBI:15799 [DBID]
CCRIS 4693 [DBID]
LMGP10050006 [DBID]
PubChem Substance ID: 57648395 [DBID]
  • Miscellaneous

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

Density: 1.1±0.1 g/cm3
Boiling Point: 560.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.9±6.0 kJ/mol
Flash Point: 292.9±32.9 °C
Index of Refraction: 1.481
Molar Refractivity: 105.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 1.61
ACD/KOC (pH 5.5): 5.46
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 369.0±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) =  5.15

 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):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  0.3437
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6694 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.237E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -15.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9935
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8906  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8830  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7362
   Biowin6 (MITI Non-Linear Model):   0.7145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9934
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 20.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  4.31E+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 =  54.7103 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.346 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    :  5.716E+005
      Log Koc:  5.757 

 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 = 2.262 (BCF = 183)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.021E+013  hours   (2.509E+012 days)
    Half-Life from Model Lake : 6.569E+014  hours   (2.737E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       2.81e-006       4.69         1000       
   Water     11.8            360          1000       
   Soil      69.7            720          1000       
   Sediment  18.5            3.24e+003    0          
     Persistence Time: 944 hr




                    

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