ChemSpider 2D Image | 1,3-Dihydroxy-2-propanyl icosanoate | C23H46O4

1,3-Dihydroxy-2-propanyl icosanoate

  • Molecular FormulaC23H46O4
  • Average mass386.609 Da
  • Monoisotopic mass386.339600 Da
  • ChemSpider ID467960

More details:






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

1,3-Dihydroxy-2-propanyl icosanoate [ACD/IUPAC Name]
1,3-Dihydroxy-2-propanyl-icosanoat [German] [ACD/IUPAC Name]
2-Hydroxy-1-(hydroxymethyl)ethyl icosanoate
Eicosanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester [ACD/Index Name]
Icosanoate de 1,3-dihydroxy-2-propanyle [French] [ACD/IUPAC Name]
1,3-dihydroxypropan-2-yl icosanoate
1-Monoacylglyceride
1-Monoacylglycerol
2-Arachidonyl-glycerol
2-Eicosanoyl-rac-glycerol
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 510.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.9±6.0 kJ/mol
Flash Point: 160.2±18.1 °C
Index of Refraction: 1.469
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 8.52
ACD/LogD (pH 5.5): 7.83
ACD/BCF (pH 5.5): 526657.81
ACD/KOC (pH 5.5): 433552.38
ACD/LogD (pH 7.4): 7.83
ACD/BCF (pH 7.4): 526657.25
ACD/KOC (pH 7.4): 433551.91
Polar Surface Area: 67 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 407.1±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) =  7.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-012  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  0.001201
       log Kow used: 7.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-008  atm-m3/mole
   Group Method:   2.45E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.342E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.60  (KowWin est)
  Log Kaw used:  -5.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1636
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1033  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0469  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1660
   Biowin6 (MITI Non-Linear Model):   0.9870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2301
 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):  4.83E-008 Pa (3.62E-010 mm Hg)
  Log Koa (Koawin est  ): 13.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.2 
       Octanol/air (Koa) model:  3.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2988 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.441 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    :  2069
      Log Koc:  3.316 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.490 (BCF = 309.2)
       log Kow used: 7.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.698E+004  hours   (707.6 days)
    Half-Life from Model Lake : 1.854E+005  hours   (7726 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.18            6.88         1000       
   Water     3.69            360          1000       
   Soil      31.4            720          1000       
   Sediment  64.7            3.24e+003    0          
     Persistence Time: 1.31e+003 hr




                    

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