ChemSpider 2D Image | 3-{[(2,3-Dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl laurate | C18H37O9P

3-{[(2,3-Dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl laurate

  • Molecular FormulaC18H37O9P
  • Average mass428.455 Da
  • Monoisotopic mass428.217529 Da
  • ChemSpider ID8201158

More details:






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

3-{[(2,3-Dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl laurate [ACD/IUPAC Name]
3-{[(2,3-Dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyllaurat [German] [ACD/IUPAC Name]
Dodecanoic acid, 3-[[(2,3-dihydroxypropoxy)hydroxyphosphinyl]oxy]-2-hydroxypropyl ester [ACD/Index Name]
Laurate de 3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 589.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.9±6.0 kJ/mol
Flash Point: 310.1±32.9 °C
Index of Refraction: 1.493
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 356.8±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  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):  38.09
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17379 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 :   4.79E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.049E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -15.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3024
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1708  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1159  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8555
   Biowin6 (MITI Non-Linear Model):   0.8097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0411
 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  ): 17.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.31E+005 
   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 =  87.0424 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.475 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    :  9.971E+005
      Log Koc:  5.999 

 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 = 0.078 (BCF = 1.197)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.53E+014  hours   (1.054E+013 days)
    Half-Life from Model Lake :  2.76E+015  hours   (1.15E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       9.07e-007       2.95         1000       
   Water     22.6            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.0814          3.24e+003    0          
     Persistence Time: 712 hr




                    

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