ChemSpider 2D Image | (2-Hydroxy-2-oxido-1,3,2-dioxaphospholan-4-yl)methyl palmitate | C19H37O6P

(2-Hydroxy-2-oxido-1,3,2-dioxaphospholan-4-yl)methyl palmitate

  • Molecular FormulaC19H37O6P
  • Average mass392.467 Da
  • Monoisotopic mass392.232788 Da
  • ChemSpider ID7977702

More details:

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

(2-Hydroxy-2-oxido-1,3,2-dioxaphospholan-4-yl)methyl palmitate [ACD/IUPAC Name]
(2-Hydroxy-2-oxido-1,3,2-dioxaphospholan-4-yl)methylpalmitat [German] [ACD/IUPAC Name]
Hexadecanoic acid, (2-hydroxy-2-oxido-1,3,2-dioxaphospholan-4-yl)methyl ester [ACD/Index Name]
Palmitate de (2-hydroxy-2-oxydo-1,3,2-dioxaphospholan-4-yl)méthyle [French] [ACD/IUPAC Name]
(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl hexadecanoate
(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl hexadecanoate
1-Hexadecanoyl-cyclophosphatidic acid
1-hexadecanoyl-sn-glycero-2,3-cyclic-phosphate
1-Palmitoyl-glycero-3-cyclophosphate
CPA(16:0)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.7±6.0 kJ/mol
Flash Point: 240.1±26.5 °C
Index of Refraction: 1.474
Molar Refractivity: 101.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 92 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 41.0±5.0 dyne/cm
Molar Volume: 361.3±5.0 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) =  6.06

 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):  1.78E-010  (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):  0.02261
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.066E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -8.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8433
   Biowin2 (Non-Linear Model)     :   0.9664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7704  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7795  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6621
   Biowin6 (MITI Non-Linear Model):   0.5524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9199
 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  ): 14.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  120 
   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 =  74.1870 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.730 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    :  3.884E+005
      Log Koc:  5.589 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     129.295  days   
  Kb Half-Life at pH 7:       3.540  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.689 (BCF = 48.85)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.024E+007  hours   (8.434E+005 days)
    Half-Life from Model Lake : 2.208E+008  hours   (9.201E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.113           3.46         1000       
   Water     6.76            360          1000       
   Soil      39.8            720          1000       
   Sediment  53.3            3.24e+003    0          
     Persistence Time: 1.06e+003 hr

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