ChemSpider 2D Image | 3-(2,3-Dihydroxypropoxy)-2-hydroxypropyl decanoate | C16H32O6

3-(2,3-Dihydroxypropoxy)-2-hydroxypropyl decanoate

  • Molecular FormulaC16H32O6
  • Average mass320.422 Da
  • Monoisotopic mass320.219879 Da
  • ChemSpider ID8080815

More details:

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

156153-06-9 [RN]
3-(2,3-Dihydroxypropoxy)-2-hydroxypropyl decanoate [ACD/IUPAC Name]
3-(2,3-Dihydroxypropoxy)-2-hydroxypropyl-decanoat [German] [ACD/IUPAC Name]
Décanoate de 3-(2,3-dihydroxypropoxy)-2-hydroxypropyle [French] [ACD/IUPAC Name]
Decanoic acid, 3-(2,3-dihydroxypropoxy)-2-hydroxypropyl ester [ACD/Index Name]
Polyglyceryl-2 caprate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.9±6.0 kJ/mol
Flash Point: 162.9±22.2 °C
Index of Refraction: 1.481
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.97
ACD/KOC (pH 5.5): 1208.25
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.97
ACD/KOC (pH 7.4): 1208.25
Polar Surface Area: 96 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 295.8±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-011  (Modified Grain method)
    Subcooled liquid VP: 2.5E-009 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):  289.1
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38590 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-012  atm-m3/mole
   Group Method:   4.45E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.323E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -9.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0064
   Biowin2 (Non-Linear Model)     :   0.9867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4009  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2621  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0795
   Biowin6 (MITI Non-Linear Model):   0.9734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7319
 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):  3.33E-007 Pa (2.5E-009 mm Hg)
  Log Koa (Koawin est  ): 11.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9 
       Octanol/air (Koa) model:  0.117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9903 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.660 (BCF = 4.567)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.482E+008  hours   (1.451E+007 days)
    Half-Life from Model Lake : 3.798E+009  hours   (1.583E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.0369          5.04         1000       
   Water     25              208          1000       
   Soil      74.9            416          1000       
   Sediment  0.0653          1.87e+003    0          
     Persistence Time: 419 hr

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