ChemSpider 2D Image | (2S)-2,3-Dihydroxypropyl (2R)-2-(octanoyloxy)-3-(pentanoyloxy)propyl phosphate | C19H36O10P

(2S)-2,3-Dihydroxypropyl (2R)-2-(octanoyloxy)-3-(pentanoyloxy)propyl phosphate

  • Molecular FormulaC19H36O10P
  • Average mass455.457 Da
  • Monoisotopic mass455.205170 Da
  • ChemSpider ID4449965

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2,3-Dihydroxypropyl (2R)-2-(octanoyloxy)-3-(pentanoyloxy)propyl phosphate [ACD/IUPAC Name]
(2S)-2,3-Dihydroxypropyl-(2R)-2-(octanoyloxy)-3-(pentanoyloxy)propylphosphat [German] [ACD/IUPAC Name]
Octanoic acid, (1R)-2-[[[(2S)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-1-[[(1-oxopentyl)oxy]methyl]ethyl ester, ion(1-) [ACD/Index Name]
Phosphate de (2S)-2,3-dihydroxypropyle et de (2R)-2-(octanoyloxy)-3-(pentanoyloxy)propyle [French] [ACD/IUPAC Name]
(1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE
(2R)-1-{[(R)-((2S)-2,3-dihydroxypropyl phosphonato)]oxy}-3-(pentanoyloxy)propan-2-yl octanoate
AGA
Phosphatidyl glycerol

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

Density:
Boiling Point: 582.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.0±6.0 kJ/mol
Flash Point: 306.1±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 2.93
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 161 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) =  2.54

 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):  9.229
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2869.3 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 :   2.35E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -17.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4129
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3875  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4441  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9058
   Biowin6 (MITI Non-Linear Model):   0.8417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6569
 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  ): 19.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  8.85E+006 
   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 =  78.7589 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.630 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    :  3.12E+006
      Log Koc:  6.494 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.836E-001  L/mol-sec
  Kb Half-Life at pH 8:      43.696  days   
  Kb Half-Life at pH 7:       1.196  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.474 (BCF = 2.978)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.323E+015  hours   (2.218E+014 days)
    Half-Life from Model Lake : 5.807E+016  hours   (2.42E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       6.94e-008       3.26         1000       
   Water     19.8            208          1000       
   Soil      80.1            416          1000       
   Sediment  0.123           1.87e+003    0          
     Persistence Time: 456 hr

Click to predict properties on the Chemicalize site


Advertisement