ChemSpider 2D Image | Phosphatidylserine | C13H24NO10P

Phosphatidylserine

  • Molecular FormulaC13H24NO10P
  • Average mass385.304 Da
  • Monoisotopic mass385.113770 Da
  • ChemSpider ID13628254
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

Phosphatidylserine [Wiki]
1,2-Distearoyl phosphatidyl serine
1,2-Distearoyl-sn-3-glycerophosphoserine
1,2-Distearoyl-sn-glycero-3-phosphatidylserine
51446-62-9 [RN]
Butanoic acid, (1R)-2-[[[(2S)-2-amino-2-carboxyethoxy]hydroxyphosphinyl]oxy]-1-[(1-oxopropoxy)methyl]ethyl ester [ACD/Index Name]
Distearoylphosphatidylserine
O-{[(2R)-2-(Butyryloxy)-3-(propionyloxy)propoxy](hydroxy)phosphoryl}-L-serin [German] [ACD/IUPAC Name]
O-{[(2R)-2-(Butyryloxy)-3-(propionyloxy)propoxy](hydroxy)phosphoryl}-L-serine [ACD/IUPAC Name]
O-{[(2R)-2-(Butyryloxy)-3-(propionyloxy)propoxy](hydroxy)phosphoryl}-L-sérine [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

394XK0IH40 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 560.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 92.1±6.0 kJ/mol
Flash Point: 292.7±32.9 °C
Index of Refraction: 1.495
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 0.72
ACD/LogD (pH 5.5): -3.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 181 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 283.5±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) =  -3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-013  (Modified Grain method)
    Subcooled liquid VP: 7.58E-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):  1.212e+004
       log Kow used: -3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7355e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.405E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.02  (KowWin est)
  Log Kaw used:  -19.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1390
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0171  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1786  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6637
   Biowin6 (MITI Non-Linear Model):   0.3920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2089
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 16.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  1.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.0686 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.251E+005
      Log Koc:  5.097 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.693E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.791  days   
  Kb Half-Life at pH 7:     297.911  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.115E+018  hours   (1.298E+017 days)
    Half-Life from Model Lake : 3.398E+019  hours   (1.416E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.37e-011       2.73         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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