ChemSpider 2D Image | (S)-1,2-didecanoylglycerol | C23H44O5

(S)-1,2-didecanoylglycerol

  • Molecular FormulaC23H44O5
  • Average mass400.592 Da
  • Monoisotopic mass400.318878 Da
  • ChemSpider ID143022

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-Hydroxy-1,2-propandiyl-didecanoat [German] [ACD/IUPAC Name]
(2S)-3-Hydroxy-1,2-propanediyl didecanoate [ACD/IUPAC Name]
(2S)-3-Hydroxypropane-1,2-diyl didecanoate
(S)-1,2-didecanoylglycerol
1,2-bis(O-decanoyl)-sn-glycerol
1,2-didecanoyl-sn-glycerol
60514-49-0 [RN]
Decanoic acid, (1S)-1-(hydroxymethyl)-1,2-ethanediyl ester [ACD/Index Name]
Didécanoate de (2S)-3-hydroxy-1,2-propanediyle [French] [ACD/IUPAC Name]
(2S)-1-(acetyloxy)-3-hydroxypropan-2-yl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 3331 [DBID]
CHEBI:18155 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 481.9±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±6.0 kJ/mol
    Flash Point: 148.0±13.1 °C
    Index of Refraction: 1.462
    Molar Refractivity: 113.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 22
    #Rule of 5 Violations: 1
    ACD/LogP: 7.97
    ACD/LogD (pH 5.5): 8.36
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 839462.31
    ACD/LogD (pH 7.4): 8.36
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 839462.31
    Polar Surface Area: 73 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 413.0±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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-008 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):  0.006769
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-009  atm-m3/mole
   Group Method:   3.97E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.165E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -6.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2808
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3510  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3953  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2086
   Biowin6 (MITI Non-Linear Model):   0.9893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8199
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 14.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  39.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9961 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5440
      Log Koc:  3.736 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.345E-002  L/mol-sec
  Kb Half-Life at pH 8:      96.126  days   
  Kb Half-Life at pH 7:       2.632  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.015 (BCF = 1036)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.952E+006  hours   (1.23E+005 days)
    Half-Life from Model Lake :  3.22E+007  hours   (1.342E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.214           8.28         1000       
   Water     5.42            208          1000       
   Soil      38.3            416          1000       
   Sediment  56.1            1.87e+003    0          
     Persistence Time: 774 hr

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