ChemSpider 2D Image | Glycol stearate | C20H40O3

Glycol stearate

  • Molecular FormulaC20H40O3
  • Average mass328.530 Da
  • Monoisotopic mass328.297760 Da
  • ChemSpider ID23148

More details:

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

111-60-4 [RN]
203-886-9 [EINECS]
2-Hydroxyethyl octadecanoate
2-Hydroxyethyl stearate [ACD/IUPAC Name]
2-Hydroxyethylstearat [German] [ACD/IUPAC Name]
ETHYLENE GLYCOL MONOSTEARATE
Ethylene glycol, monostearate
Glycol monostearate
Glycol stearate
Octadecanoic acid, 2-hydroxyethyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0324G66D0E [DBID]
AIDS124442 [DBID]
AIDS-124442 [DBID]
BRN 1794033 [DBID]
D01542 [DBID]
Emery 15393 [DBID]
HSDB 1927 [DBID]
Magi 45 [DBID]
MYRJ 45 [DBID]
MYRJ 49 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An octadecanoate ester composed of repeating 8-40 ethyleneoxy units. It is an ingredient used in cosmetics and beauty products primarily as a surfactant and emulsifier. ChEBI CHEBI:32027
      An octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and one of the hydroxy groups of ethylene glycol. It is an ingredient in many personal c are products and cosmetics. ChEBI CHEBI:167626
  • Gas Chromatography

    • Retention Index (Kovats):

      2419 (estimated with error: 89) NIST Spectra mainlib_36032

    • Retention Index (Normal Alkane):

      2436 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 111604; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

    • Retention Index (Linear):

      2403 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 120 C; End T: 325 C; End time: 5 min; CAS no: 111604; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Tokuda, H.; Saitoh, E.; Kimura, Y.; Takano, S., Automated analysis of various compounds with a wide range of boiling points by capillary gas chromatgraphy based on retention indices, J. Chromatogr., 454, 1988, 109-120.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 438.4±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±6.0 kJ/mol
Flash Point: 164.6±14.0 °C
Index of Refraction: 1.457
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 7.85
ACD/LogD (pH 5.5): 7.87
ACD/BCF (pH 5.5): 567700.63
ACD/KOC (pH 5.5): 457477.66
ACD/LogD (pH 7.4): 7.87
ACD/BCF (pH 7.4): 567700.63
ACD/KOC (pH 7.4): 457477.66
Polar Surface Area: 47 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 359.7±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-008  (Modified Grain method)
    MP  (exp database):  60.5 deg C
    Subcooled liquid VP: 1.41E-007 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):  0.01711
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0090194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-007  atm-m3/mole
   Group Method:   4.55E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.662E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -4.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0325
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0717  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0012  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1295
   Biowin6 (MITI Non-Linear Model):   0.9858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2112
 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):  1.88E-005 Pa (1.41E-007 mm Hg)
  Log Koa (Koawin est  ): 11.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.852 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4539 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6425
      Log Koc:  3.808 

 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 = 2.958 (BCF = 907.6)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2334  hours   (97.26 days)
    Half-Life from Model Lake : 2.562E+004  hours   (1067 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.251           9.35         1000       
   Water     3.84            360          1000       
   Soil      31.2            720          1000       
   Sediment  64.7            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

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