ChemSpider 2D Image | 2-Oleoylglycerol | C21H40O4

2-Oleoylglycerol

  • Molecular FormulaC21H40O4
  • Average mass356.540 Da
  • Monoisotopic mass356.292664 Da
  • ChemSpider ID4478086
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z)-9-Octadécénoate de 1,3-dihydroxy-2-propanyle [French] [ACD/IUPAC Name]
1,3-Dihydroxy-2-propanyl (9Z)-9-octadecenoate [ACD/IUPAC Name]
1,3-Dihydroxy-2-propanyl-(9Z)-9-octadecenoat [German] [ACD/IUPAC Name]
1,3-Dihydroxypropan-2-yl (9Z)-octadec-9-enoate
247-038-6 [EINECS]
253-407-2 [EINECS]
25496-72-4 [RN]
2-hydroxy-1-(hydroxymethyl)ethyl (9Z)-octadec-9-enoate
2-Oleoylglycerol [Wiki]
37220-82-9 [RN]
More...

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

9A2389K694 [DBID]
M2787_SIGMA [DBID]
nchembio.86-comp14 [DBID]
UNII:9A2389K694 [DBID]
UNII-9A2389K694 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 485.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.5±6.0 kJ/mol
Flash Point: 156.3±19.4 °C
Index of Refraction: 1.479
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 6.60
ACD/BCF (pH 5.5): 61568.64
ACD/KOC (pH 5.5): 93283.48
ACD/LogD (pH 7.4): 6.60
ACD/BCF (pH 7.4): 61568.57
ACD/KOC (pH 7.4): 93283.38
Polar Surface Area: 67 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 367.7±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  0.01931
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-008  atm-m3/mole
   Group Method:   3.22E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -5.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1779
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1697  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0903  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0702
   Biowin6 (MITI Non-Linear Model):   0.9717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9791
 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):  1.99E-007 Pa (1.49E-009 mm Hg)
  Log Koa (Koawin est  ): 12.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.1 
       Octanol/air (Koa) model:  0.447 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.5182 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.1181 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.467 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.349 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  608.2
      Log Koc:  2.784 

 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 = 2.729 (BCF = 535.7)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.271E+004  hours   (1363 days)
    Half-Life from Model Lake :  3.57E+005  hours   (1.487E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.0499          1.23         1000       
   Water     5.42            360          1000       
   Soil      32.7            720          1000       
   Sediment  61.8            3.24e+003    0          
     Persistence Time: 1.11e+003 hr




                    

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