ChemSpider 2D Image | 1-stearoyl-sn-glycerol | C21H42O4

1-stearoyl-sn-glycerol

  • Molecular FormulaC21H42O4
  • Average mass358.556 Da
  • Monoisotopic mass358.308319 Da
  • ChemSpider ID10381543

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2,3-Dihydroxypropyl stearate [ACD/IUPAC Name]
(2S)-2,3-Dihydroxypropylstearat [German] [ACD/IUPAC Name]
1-O-Octadecanoyl-sn-glycerol
1-stearoyl-sn-glycerol
22610-61-3 [RN]
Octadecanoic acid, (2S)-2,3-dihydroxypropyl ester [ACD/Index Name]
Stéarate de (2S)-2,3-dihydroxypropyle [French] [ACD/IUPAC Name]
(2S)-2,3-dihydroxypropyl octadecanoate
(S)-(+)-1-O-stearoylglycerol
(S)-1-monostearin
More...

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

UNII-FCZ5MH785I [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: 476.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.4±6.0 kJ/mol
Flash Point: 151.9±16.7 °C
Index of Refraction: 1.469
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 7.22
ACD/BCF (pH 5.5): 179499.45
ACD/KOC (pH 5.5): 200648.05
ACD/LogD (pH 7.4): 7.22
ACD/BCF (pH 7.4): 179499.25
ACD/KOC (pH 7.4): 200647.81
Polar Surface Area: 67 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 374.0±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    MP  (exp database):  57 deg C
    Subcooled liquid VP: 2.52E-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):  0.0123
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-008  atm-m3/mole
   Group Method:   1.23E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.871E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -5.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1769
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1653  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0873  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1506
   Biowin6 (MITI Non-Linear Model):   0.9863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1781
 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):  3.36E-007 Pa (2.52E-009 mm Hg)
  Log Koa (Koawin est  ): 12.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93 
       Octanol/air (Koa) model:  0.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8665 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.390 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    :  580.6
      Log Koc:  2.764 

 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 = 2.894 (BCF = 784.3)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.88E+004  hours   (1200 days)
    Half-Life from Model Lake : 3.143E+005  hours   (1.31E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.19            6.78         1000       
   Water     4.59            360          1000       
   Soil      33.8            720          1000       
   Sediment  61.4            3.24e+003    0          
     Persistence Time: 1.23e+003 hr

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